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Charge self-consistent dynamical mean field theory calculations incombination with linear combination of numerical atomic orbitalsframework based density functional theory
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作者 Xin Qu Peng Xu +6 位作者 Zhiyong Liu Jintao Wang Fei Wang Wei Huang Zhongxin Li Weichang Xu Xinguo Ren 《Chinese Physics B》 SCIE EI CAS CSCD 2024年第10期62-69,共8页
We present a formalism of charge self-consistent dynamical mean field theory(DMFT)in combination with densityfunctional theory(DFT)within the linear combination of numerical atomic orbitals(LCNAO)framework.We implemen... We present a formalism of charge self-consistent dynamical mean field theory(DMFT)in combination with densityfunctional theory(DFT)within the linear combination of numerical atomic orbitals(LCNAO)framework.We implementedthe charge self-consistent DFT+DMFT formalism by interfacing a full-potential all-electron DFT code with threehybridization expansion-based continuous-time quantum Monte Carlo impurity solvers.The benchmarks on several 3d,4fand 5f strongly correlated electron systems validated our formalism and implementation.Furthermore,within the LCANOframework,our formalism is general and the code architecture is extensible,so it can work as a bridge merging differentLCNAO DFT packages and impurity solvers to do charge self-consistent DFT+DMFT calculations. 展开更多
关键词 dynamical mean field theory density functional theory strongly correlated electrons
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Density functional theory study of B- and Si-doped carbons and their adsorption interactions with sulfur compounds
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作者 Peng Guo Hong Zhang +1 位作者 Shuliang Dong Libao An 《Carbon Energy》 SCIE EI CAS CSCD 2024年第2期195-208,共14页
Understanding the adsorption interactions between carbon materials and sulfur compounds has far-reaching impacts,in addition to their well-known important role in energy storage and conversion,such as lithium-ion batt... Understanding the adsorption interactions between carbon materials and sulfur compounds has far-reaching impacts,in addition to their well-known important role in energy storage and conversion,such as lithium-ion batteries.In this paper,properties of intrinsic B or Si single-atom doped,and B-Si codoped graphene(GR)and graphdiyne(GDY)were investigated by using density functional theory-based calculations,in which the optimal doping configurations were explored for potential applications in adsorbing sulfur compounds.Results showed that both B or Si single-atom doping and B-Si codoping could substantially enhance the electron transport properties of GR and GDY,improving their surface activity.Notably,B and Si atoms displayed synergistic effects for the codoped configurations,where B-Si codoped GR/GDY exhibited much better performance in the adsorption of sulfurcontaining chemicals than single-atom doped systems.In addition,results demonstrated that,after B-Si codoping,the adsorption energy and charge transfer amounts of GDY with sulfur compounds were much larger than those of GR,indicating that B-Si codoped GDY might be a favorable material for more effectively interacting with sulfur reagents. 展开更多
关键词 ADSORPTION density functional theory DOPING graphdiyne GRAPHENE sulfur compounds
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Optimized numerical density functional theory calculation of rotationally symmetric jellium model systems
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作者 Guangdi Zhang Li Mao Hongxing Xu 《Chinese Physics B》 SCIE EI CAS CSCD 2024年第10期349-355,共7页
In real space density functional theory calculations,the effective potential depends on the electron density,requiring self-consistent iterations,and numerous integrals at each step,making the process time-consuming.I... In real space density functional theory calculations,the effective potential depends on the electron density,requiring self-consistent iterations,and numerous integrals at each step,making the process time-consuming.In our research,we propose an optimization method to expedite density functional theory(DFT)calculations for systems with large aspect ratios,such as metallic nanorods,nanowires,or scanning tunneling microscope tips.This method focuses on employing basis set to expand the electron density,Coulomb potential,and exchange-correlation potential.By precomputing integrals and caching redundant results,this expansion streamlines the integration process,significantly accelerating DFT computations.As a case study,we have applied this optimization to metallic nanorod systems of various radii and lengths,obtaining corresponding ground-state electron densities and potentials. 展开更多
关键词 density functional theory basis set integrals precomputation nanorod
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Langmuir-Schaefer Film Investigation and Density Functional Theory Band Gap Calculations of Calix[n]arene-Para-Aminobenzoic Acid for Drug Nanosensor Application
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作者 WONG Yeong Yi F L Supian +2 位作者 A Radzwan M Musa N F N Abd Karim 《Journal of Wuhan University of Technology(Materials Science)》 SCIE EI CAS CSCD 2024年第5期1311-1318,共8页
Calix[n]arenes was utilized to detect PABA,the primary sunscreen component.This study investigates the interaction of calix[4]arene(C4),calix[6]arene(C6),and PABA using the Langmuir method and first-principle density ... Calix[n]arenes was utilized to detect PABA,the primary sunscreen component.This study investigates the interaction of calix[4]arene(C4),calix[6]arene(C6),and PABA using the Langmuir method and first-principle density functional theory(DFT).Using the Langmuir-Schaefer(LS)technique,an ultrathin film composed of calix[n]arenes and their complexes with PABA was deposited on various substrates.Based on the Langmuir study,the PABA molecule was bonded to the lower rims of both C4 and C6 with the host-guest ratio of 1:1.All of the LS films formed were then characterized by ultravioletvisible spectroscopy(UV-Vis),Fourier-transform infrared spectroscopy(FTIR)and carbon,hydrogen,nitrogen,sulfur elemental analyzer(CHNS).The band gap reduction obtained in the DFT study denotes the charge transfer interaction with promising reactivity between the calix[n]arenes and PABA.The sensing of PABA by C4 and C6 is successful based on the formation of bonding between them due to the hosts’effective trapping capacity.The outcomes of this study could be applied to drug delivery systems for future pharmaceutical and medical applications. 展开更多
关键词 calix[n]arenes band gap density functional theory Langmuir-Schaefer PABA sensor
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Local thermal conductivity of inhomogeneous nano-fluidic films:A density functional theory perspective
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作者 孙宗利 康艳霜 康艳梅 《Chinese Physics B》 SCIE EI CAS CSCD 2024年第4期594-603,共10页
Combining the mean field Pozhar-Gubbins(PG)theory and the weighted density approximation,a novel method for local thermal conductivity of inhomogeneous fluids is proposed.The correlation effect that is beyond the mean... Combining the mean field Pozhar-Gubbins(PG)theory and the weighted density approximation,a novel method for local thermal conductivity of inhomogeneous fluids is proposed.The correlation effect that is beyond the mean field treatment is taken into account by the simulation-based empirical correlations.The application of this method to confined argon in slit pore shows that its prediction agrees well with the simulation results,and that it performs better than the original PG theory as well as the local averaged density model(LADM).In its further application to the nano-fluidic films,the influences of fluid parameters and pore parameters on the thermal conductivity are calculated and investigated.It is found that both the local thermal conductivity and the overall thermal conductivity can be significantly modulated by these parameters.Specifically,in the supercritical states,the thermal conductivity of the confined fluid shows positive correlation to the bulk density as well as the temperature.However,when the bulk density is small,the thermal conductivity exhibits a decrease-increase transition as the temperature is increased.This is also the case in which the temperature is low.In fact,the decrease-increase transition in both the small-bulk-density and low-temperature cases arises from the capillary condensation in the pore.Furthermore,smaller pore width and/or stronger adsorption potential can raise the critical temperature for condensation,and then are beneficial to the enhancement of the thermal conductivity.These modulation behaviors of the local thermal conductivity lead immediately to the significant difference of the overall thermal conductivity in different phase regions. 展开更多
关键词 thermal conductivity nano-fluidic films density functional theory
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Sensitivity impacts owing to the variations in the type of zero-range pairing forces on the fission properties using the density functional theory
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作者 Yang Su Ze-Yu Li +3 位作者 Li-Le Liu Guo-Xiang Dong Xiao-Bao Wang Yong-Jing Chen 《Nuclear Science and Techniques》 SCIE EI CAS CSCD 2024年第3期198-207,共10页
Using the Skyrme density functional theory,potential energy surfaces of^(240)Pu with constraints on the axial quadrupole and octupole deformations(q_(20)and q_(30))were calculated.The volume-like and surface-like pair... Using the Skyrme density functional theory,potential energy surfaces of^(240)Pu with constraints on the axial quadrupole and octupole deformations(q_(20)and q_(30))were calculated.The volume-like and surface-like pairing forces,as well as a combination of these two forces,were used for the Hartree–Fock–Bogoliubov approximation.Variations in the least-energy fission path,fission barrier,pairing energy,total kinetic energy,scission line,and mass distribution of the fission fragments based on the different forms of the pairing forces were analyzed and discussed.The fission dynamics were studied based on the timedependent generator coordinate method plus the Gaussian overlap approximation.The results demonstrated a sensitivity of the mass and charge distributions of the fission fragments on the form of the pairing force.Based on the investigation of the neutron-induced fission of^(239)Pu,among the volume,mixed,and surface pairing forces,the mixed pairing force presented a good reproduction of the experimental data. 展开更多
关键词 Nuclear fission density functional theory Pairing force Potential energy surfaces Fission fragment distribution
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Robustness of the octupole collectivity in 144Ba within the cranking covariant density functional theory in 3D lattice
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作者 Ze‑Kai Li Yuan‑Yuan Wang 《Nuclear Science and Techniques》 SCIE EI CAS CSCD 2024年第8期124-131,共8页
The octupole deformation and collectivity in octupole double-magic nucleus 144Ba are investigated using the Cranking covariant density functional theory in a three-dimensional lattice space.The reduced B(E3)transition... The octupole deformation and collectivity in octupole double-magic nucleus 144Ba are investigated using the Cranking covariant density functional theory in a three-dimensional lattice space.The reduced B(E3)transition probability is implemented for the first time in semiclassical approximation based on the microscopically calculated electric octupole moments.The available data,including the I-ωrelation and electric transitional probabilities B(E2)and B(E3)are well reproduced.Furthermore,it is shown that the ground state of 144Ba exhibits axial octupole and quadrupole deformations that persist up to high spins(I≈24h). 展开更多
关键词 Octupole collectivity Cranking covariant density functional theory Rotational spectrum Electric transitional probabilities
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Moments of inertia of triaxial nuclei in covariant density functional theory
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作者 Yu-Meng Wang Qi-Bo Chen 《Nuclear Science and Techniques》 SCIE EI CAS CSCD 2024年第10期197-207,共11页
The covariant density functional theory(CDFT)and five-dimensional collective Hamiltonian(5DCH)are used to analyze the experimental deformation parameters and moments of inertia(MoIs)of 12 triaxial nuclei as extracted ... The covariant density functional theory(CDFT)and five-dimensional collective Hamiltonian(5DCH)are used to analyze the experimental deformation parameters and moments of inertia(MoIs)of 12 triaxial nuclei as extracted by Allmond and Wood[J.M.Allmond and J.L.Wood,Phys.Lett.B 767,226(2017)].We find that the CDFT MoIs are generally smaller than the experimental values but exhibit qualitative consistency with the irrotational flow and experimental data for the relative MoIs,indicating that the intermediate axis exhibites the largest MoI.Additionally,it is found that the pairing interaction collapse could result in nuclei behaving as a rigid-body flow,as exhibited in the^(186-192)Os case.Furthermore,by incorporating enhanced CDFT MoIs(factor of f≈1.55)into the 5DCH,the experimental low-lying energy spectra and deformation parameters are reproduced successfully.Compared with both CDFT and the triaxial rotor model,the 5DCH demonstrates superior agreement with the experimental deformation parameters and low-lying energy spectra,respectively,emphasizing the importance of considering shape fluctuations. 展开更多
关键词 Moment of inertia Trixial nucleus Covariant density functional theory Five-dimensional collective Hamiltonian Low-lying energy spectrum
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Study the Structural, Electronic, Optical Properties of CZTS Compound after Doping Ba at Zn Site and Si at Sn Site Using Density Functional Theory (DFT)
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作者 Fatema Najrin Rabeya Bakar Sarna +4 位作者 Sayedul Hasan Shariful Islam Budrun Neher Md. Mahbubur Rahman Bhuiyan Farid Ahmed 《Materials Sciences and Applications》 2024年第9期305-319,共15页
The structural, electronic, and optical properties of Cu2Zn1−xBaxSn1−ySiyS4 compounds have been calculated using GGA-PBE function within the framework of Density Functional Theory (DFT). In the present work, lattice p... The structural, electronic, and optical properties of Cu2Zn1−xBaxSn1−ySiyS4 compounds have been calculated using GGA-PBE function within the framework of Density Functional Theory (DFT). In the present work, lattice parameters remained the same, that is tetragonal crystal structure for 0% and 100% doping concentration. The electronic band gap of Cu2Zn1−xBaxSn1−ySiyS4 compounds has been gradually increased for continuous increment of doping concentration where the highest electronic band gap is 1.117 eV for Cu2BaSiS4 structure. Moreover, the band gap changes from direct to indirect band gap with the increase of doping concentration in the parent compound. The absorption coefficient has been found to be high (> 104 cm−1) in UV-region for all the doping concentration which makes the studied compound as a potential candidate of absorber layer in the UV detector. The theoretical study of the effect of double doping in the CZTS compound is very interesting for improving the quality of it and it would be a reference for the theoretical and experimental researchers. 展开更多
关键词 Photovoltaics Absorber Layer density functional theory (DFT) Band Gap Solar Cell
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Combining stochastic density functional theory with deep potential molecular dynamics to study warm dense matter 被引量:2
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作者 Tao Chen Qianrui Liu +2 位作者 Yu Liu Liang Sun Mohan Chen 《Matter and Radiation at Extremes》 SCIE EI CSCD 2024年第1期44-57,共14页
In traditional finite-temperature Kohn–Sham density functional theory(KSDFT),the partial occupation of a large number of high-energy KS eigenstates restricts the use of first-principles molecular dynamics methods at ... In traditional finite-temperature Kohn–Sham density functional theory(KSDFT),the partial occupation of a large number of high-energy KS eigenstates restricts the use of first-principles molecular dynamics methods at extremely high temperatures.However,stochastic density functional theory(SDFT)can overcome this limitation.Recently,SDFT and the related mixed stochastic–deterministic density functional theory,based on a plane-wave basis set,have been implemented in the first-principles electronic structure software ABACUS[Q.Liu and M.Chen,Phys.Rev.B 106,125132(2022)].In this study,we combine SDFT with the Born–Oppenheimer molecular dynamics method to investigate systems with temperatures ranging from a few tens of eV to 1000 eV.Importantly,we train machine-learning-based interatomic models using the SDFT data and employ these deep potential models to simulate large-scale systems with long trajectories.Subsequently,we compute and analyze the structural properties,dynamic properties,and transport coefficients of warm dense matter. 展开更多
关键词 STOCHASTIC theory functional
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Calculation of microscopic nuclear level densities based on covariant density functional theory 被引量:3
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作者 Kun-Peng Geng Peng-Xiang Du +1 位作者 Jian Li Dong-Liang Fang 《Nuclear Science and Techniques》 SCIE EI CAS CSCD 2023年第9期118-127,共10页
In this study,a microscopic method for calculating the nuclear level density(NLD)based on the covariant density functional theory(CDFT)is developed.The particle-hole state density is calculated by a combinatorial meth... In this study,a microscopic method for calculating the nuclear level density(NLD)based on the covariant density functional theory(CDFT)is developed.The particle-hole state density is calculated by a combinatorial method using single-particle level schemes obtained from the CDFT,and the level densities are then obtained by considering collective effects such as vibration and rotation.Our results are compared with those of other NLD models,including phenomenological,microstatisti-cal and nonrelativistic Hartree–Fock–Bogoliubov combinatorial models.This comparison suggests that the general trends among these models are essentially the same,except for some deviations among the different NLD models.In addition,the NLDs obtained using the CDFT combinatorial method with normalization are compared with experimental data,including the observed cumulative number of levels at low excitation energies and the measured NLDs.The CDFT combinatorial method yields results that are in reasonable agreement with the existing experimental data. 展开更多
关键词 Nuclear level density Covariant density functional theory Combinatorial method
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Investigation of the structural, electronic and mechanical properties of CaO–SiO_(2) compound particles in steel based on density functional theory 被引量:1
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作者 Chao Gu Ziyu Lyu +1 位作者 Qin Hu Yanping Bao 《International Journal of Minerals,Metallurgy and Materials》 SCIE EI CAS CSCD 2023年第4期744-755,共12页
CaO–SiO_(2)compounds compromise one of the most common series of oxide particles in liquid steels, which could significantly affect the service performance of the steels as crack initiation sites. However, the struct... CaO–SiO_(2)compounds compromise one of the most common series of oxide particles in liquid steels, which could significantly affect the service performance of the steels as crack initiation sites. However, the structural, electronic, and mechanical properties of the compounds in CaO–SiO_(2)system are still not fully clarified due to the difficulties in the experiments. In this study, a thorough investigation of these properties of CaO–SiO_(2)compound particles in steels was conducted based on first-principles density functional theory. Corresponding phases were determined by thermodynamic calculation, including gamma dicalcium silicate(γ-C2S), alpha-prime(L) dicalcium silicate(αL′-C2S), alpha-prime(H) dicalcium silicate(αH′-C2S), alpha dicalcium silicate(α-C2S), rankinite(C3S2), hatrurite(C3S), wollastonite(CS), and pseudowollastonite(Ps-CS). The results showed that the calculated crystal structures of the eight phases agree well with the experimental results. All the eight phases are stable according to the calculated formation energies, and γ-C2S is the most stable. O atom contributes the most to the reactivity of these phases. The Young’s modulus of the eight phases is in the range of 100.63–132.04 GPa. Poisson’s ratio is in the range of0.249–0.281. This study provided further understanding concerning the CaO–SiO_(2)compound particles in steels and fulfilled the corresponding property database, paving the way for inclusion engineering and design in terms of fracture-resistant steels. 展开更多
关键词 CaO–SiO_(2) density functional theory structural property electronic property mechanical property
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Ultra-deep Removal of Metal Ions from Coal Tar by Complexation:Experimental Studies and Density Functional Theory Simulations
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作者 Wu Hao Wei Hongyuan Li Wangliang 《China Petroleum Processing & Petrochemical Technology》 SCIE CAS CSCD 2023年第3期127-135,共9页
As one of the important aspects of upgrading coal tar,the ultra-deep removal of metal ions via the complexation method was investigated by screening four complexing agents and performing density functional theory(DFT)... As one of the important aspects of upgrading coal tar,the ultra-deep removal of metal ions via the complexation method was investigated by screening four complexing agents and performing density functional theory(DFT)simulations.Analysis of the compositions and contents of the metallic compounds in the coal tar revealed that the main components were iron and calcium naphthenates.Direct filtration reduced the mechanical impurity content from 0.24%to 0.0752%,indicating that most of the large particles could be easily removed.Among the four complexing agents,namely,acetic acid,oxalic acid,citric acid,and ethylenediaminetetraacetic acid,oxalic acid exhibited the best demetallization performance.The DFT simulations suggested that the high performance of oxalic acid originated from its 1:1 coordination mode,rigid dicarboxyl structure,and greater binding energy. 展开更多
关键词 COMPLEXATION metallic compounds coal tar UPGRADING density functional theory
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Hydrogen evolution reaction between small-sized Zr_(n)(n=2–5)clusters and water based on density functional theory
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作者 唐雷雷 史顺平 +5 位作者 宋永 胡家宝 刁凯 蒋静 段湛江 陈德良 《Chinese Physics B》 SCIE EI CAS CSCD 2023年第6期429-434,共6页
Density functional theory(DFT)is used to calculate the most stable structures of Zr_(n)(n=2-5)clusters as well as the adsorption energy values of Zr_(n)(n=2-5)clusters after adsorbing single water molecule.The results... Density functional theory(DFT)is used to calculate the most stable structures of Zr_(n)(n=2-5)clusters as well as the adsorption energy values of Zr_(n)(n=2-5)clusters after adsorbing single water molecule.The results reveal that there is a significant linear relationship between the adsorption energy values and the energy gaps of the Zr_(n)(n=2-5)clusters.Furthermore,the calculations of the reaction paths between Zr_(n)(n=2-5)and single water molecule show that water molecule can react with Zr_(n)(n=2-5)clusters to dissociate,producing hydrogen,and O atoms mix with the clusters to generate Zr_(n)O(n=2-5),all of which are exothermic reactions.According to the released energy,the Zr4 cluster is the most efficient in Zr_(n)(n=2-5)clusters reacting with single water molecule.The natural population analysis(NPA)and density of states(DOS)demonstrate the production of hydrogen and orbital properties in different energy ranges,respectively,jointly forecasting that Zr_(n)O(n=2-5)will probably continue to react with more water molecules.Our findings contribute to better understanding of Zr's chemical reactivity,which can conduce to the development of effective Zr-based catalysts and hydrogen-production methods. 展开更多
关键词 density functional theory hydrogen evolution reaction NBO analysis reaction pathways
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Density Functional Theory Study of Marine Polybrominated Diphenyl Ethers in Anaerobic Degradation
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作者 XU Xiang MAN Miaomiao +3 位作者 SUN Qinxing LIU Qingzhi WU Kechen YANG Dengfeng 《Journal of Ocean University of China》 SCIE CAS CSCD 2023年第5期1353-1360,共8页
Polybrominated diphenyl ethers(PBDEs)are a kind of serious pollutants in the ocean.Biodegradation is considered as an economical and safe way for PBDEs removal and reductive debromination dominates the initial pathway... Polybrominated diphenyl ethers(PBDEs)are a kind of serious pollutants in the ocean.Biodegradation is considered as an economical and safe way for PBDEs removal and reductive debromination dominates the initial pathway of anaerobic degradation.On the basis of experimental study,Octa-BDE 197,Hepta-BDE 183,Hexa-BDE 153,Penta-BDE 99 and Tetra-BDE 47 were selected as the initial degradation objects,and their debromination degradation were studied using density functional theory.The structures were optimized by Gaussian 09 program.Furthermore,the molecular orbitals and charge distribution were analyzed.All C-Br bond dissociation energies at different positions including ortho,meta and para bromine atoms were calculated and the sequence of debromination was obtained.There is a close relationship between molecular structure,charge,molecular orbital and C-Br bond.All PBDEs exhibited similar debromination pathways with preferential removal of meta and para bromines. 展开更多
关键词 polybrominated diphenyl ethers reductive debromination anaerobic degradation density functional theory bond dissociation energies
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Direct atomic-level insight into oxygen reduction reaction on size-dependent Pt-based electrocatalysts from density functional theory calculations
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作者 Fangren Qian Lishan Peng +2 位作者 Yujuan Zhuang Lei Liu Qingjun Chen 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 2023年第9期140-146,共7页
Developing novel oxygen reduction reaction(ORR)catalysts with high activity is urgent for proton exchange membrane fuel cells.Herein,we investigated a group of size-dependent Pt-based catalysts as promising ORR cataly... Developing novel oxygen reduction reaction(ORR)catalysts with high activity is urgent for proton exchange membrane fuel cells.Herein,we investigated a group of size-dependent Pt-based catalysts as promising ORR catalysts by density functional theory calculations,ranging from single-atom,nanocluster to bulk Pt catalysts.The results showed that the ORR overpotential of these Pt-based catalysts increased when its size enlarged to the nanoparticle scale or reduced to the single-atom scale,and the Pt_(38)cluster had the lowest ORR overpotential(0.46 V)compared with that of Pt_(111)(0.57 V)and single atom Pt(0.7 V).Moreover,we established a volcano curve relationship between the ORR overpotential and binding energy of O*(ΔE_(O*),confirming the intermediate species anchored on Pt38cluster with suitable binding energy located at top of volcano curve.The interaction between intermediate species and Pt-based catalysts were also investigated by the charge distribution and projected density of state and which further confirmed the results of volcano curve. 展开更多
关键词 density functional theory(DFT) calculations Pt-based electrocatalysts Oxygen reduction reaction
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Density functional theory study of influence of impurity on electronic properties and reactivity of pyrite 被引量:8
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作者 李玉琼 陈建华 +1 位作者 陈晔 郭进 《Transactions of Nonferrous Metals Society of China》 SCIE EI CAS CSCD 2011年第8期1887-1895,共9页
The electronic property of pyrite supercell containing As,Se,Te,Co or Ni hetero atoms were calculated using density functional theory(DFT),and the reactivities of pyrite with oxygen and xanthate were discussed by fr... The electronic property of pyrite supercell containing As,Se,Te,Co or Ni hetero atoms were calculated using density functional theory(DFT),and the reactivities of pyrite with oxygen and xanthate were discussed by frontier orbital methods.The cell volume expands due to the presence of impurity.Co and Ni mainly affect the bands near Fermi levels,while As mainly affects the shallow and deep valence bands,and Se and Te mainly affect the deep valence bands.Electronic density analysis suggests that there exists a strong covalent interaction between hetero atom and its surrounding atoms.By frontier orbital calculation,it is suggested that As,Co and Ni have greater influence on the HOMO and LUMO of pyrite than Se and Te.In addition,pyrite containing As,Co or Ni is easier to oxidize by oxygen than pyrite containing Se or Te,and pyrite containing Co or Ni has greater interaction with collector.These are in agreement with the observed pyrite practice. 展开更多
关键词 PYRITE IMPURITY density functional theory electronic properties REACTIVITY
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Density functional theory study on natural hydrophobicity of sulfide surfaces 被引量:5
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作者 赵翠华 陈建华 +1 位作者 吴伯增 龙贤灏 《Transactions of Nonferrous Metals Society of China》 SCIE EI CAS CSCD 2014年第2期491-498,共8页
Adsorption of water on sulfide surfaces and natural floatability of sulfide minerals were studied using density functional theory (DFT) method. All computational models were built in a vacuum environment to eliminat... Adsorption of water on sulfide surfaces and natural floatability of sulfide minerals were studied using density functional theory (DFT) method. All computational models were built in a vacuum environment to eliminate the effects of oxygen and other factors. H2O molecule prefers to stay with pyrite and sphalerite surfaces rather than water, whereas for galena, chalcocite, stibnite, and molybdenite, H2O molecule prefers to stay with water rather than the mineral surfaces. On the other hand, pyrite surface favors N2 more than water, while sphalerite surface cannot adsorb N2. These results show that galena, stibnite, chalcocite, and molybdenite are hydrophobic, while sphalerite is hydrophilic. Although pyrite has certain hydrophilicity, it tends to be aerophilic because the reaction of pyrite with H2O is weaker than pyrite with N2. Thus, pyrite, galena, chalcocite, stibnite and molybdenite all have natural floatability. 展开更多
关键词 sulfide minerals water adsorption natural floatability density functional theory
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Modeling Photovoltaic Performances of BTBPD-PC61BM System via Density Functional Theory Calculations
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作者 赵蔡斌 唐志华 +3 位作者 郭小华 葛红光 马剑琪 王文亮 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2017年第3期268-276,I0001,共10页
Designing and fabricating high-performance photovoltaic devices have remained a major challenge in organic solar cell technologies. In this work, the photovoltaic performances of BTBPD-PC61BM system were theoretically... Designing and fabricating high-performance photovoltaic devices have remained a major challenge in organic solar cell technologies. In this work, the photovoltaic performances of BTBPD-PC61BM system were theoretically investigated by means of density functional theory calculations coupled with the Marcus charge transfer model in order to seek novel photovoltaic systems. Moreover, the hole-transfer properties of BTBPD thin-film were also studied by an amorphous cell with 100 BTBPD molecules. Results revealed that the BTBPD- PC61BM system possessed a middle-sized open-circuit voltage of 0.70 V, large short-circuit current density of 16.874 mA/cm2, large fill factor of 0.846, and high power conversion effi- ciency of 10%. With the Marcus model, the charge-dissociation rate constant was predicted to be as fast as 3.079×10^13 s^-1 in the BTBPD-PC61BM interface, which was as 3-5 orders of magnitude large as the decay (radiative and non-radiative) rate constant (108-10^10 s^-1), indicating very high charge-dissociation efficiency (-100%) in the BTBPD-PC61BM system. Furthermore, by the molecular dynamics simulation, the hole mobility for BTBPD thin-film was predicted to be as high as 3.970× 10^-3 cm^2V^-1s^-1, which can be attributed to its tight packing in solid state. 展开更多
关键词 BTBPD PC61BM Photovoltaie performances density functional theory
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Density Functional Theory Study on Electronic and Magnetic Properties of Mn-doped (MgO)n (n=2-10) Clusters
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作者 王鹏 杨明霞 +2 位作者 张胜利 黄世萍 田辉平 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2013年第1期35-42,I0003,共9页
We study the geometries, stabilities, electronic and magnetic properties of (MgO)n (n=2-10) clusters doped with a single Mn atom using the density functional theory with the gener- alized gradient approximation. T... We study the geometries, stabilities, electronic and magnetic properties of (MgO)n (n=2-10) clusters doped with a single Mn atom using the density functional theory with the gener- alized gradient approximation. The optimized geometries show that the impurity Mn atom prefers to replace the Mg atom which has low coordination number in all the lowest-energy MnMgn-1On (n=2-10) structures. The stability analysis clearly represents that the average binding energies of the doped clusters are larger than those of the corresponding pure (MgO)n clusters. Maximum peaks of the second order energy differences are observed for MnMg~_1On clusters at n=6, 9, implying that these clusters exhibit higher stability than their neighboring clusters. In addition, all the Mn-doped Mg clusters exhibit high total magnetic moments with the exception of MnMgO2 which has 3.00μB. Their magnetic behavior is attributed to the impurity Mn atom, the charge transfer modes, and the size of MnMgn- 1On clusters. 展开更多
关键词 density functional theory MnMgn-1On cluster Electronic property MAGNETICPROPERTY
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