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Geometric Structures of Stable Time-Variant State Feedback Systems 被引量:2
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作者 仲锋惟 孙华飞 张真宁 《Journal of Beijing Institute of Technology》 EI CAS 2007年第4期500-504,共5页
A new technique for considering the stabilizing time-variant state feedback gains is proposed from the viewpoint of information geometry. First, parametrization of the set of all stabilizing time-variant state feedbac... A new technique for considering the stabilizing time-variant state feedback gains is proposed from the viewpoint of information geometry. First, parametrization of the set of all stabilizing time-variant state feedback gains is given. Moreover, a diffeomorphic structure between the set of stabilizing time-variant state feedback gains and the Cartesian product of positive definite matrix and skew symmetric matrix satisfying certain algebraic conditions is constructed. Furthermore, an immersion and some results about the eigenvalue locations of stable state feedback systems are derived. 展开更多
关键词 geometric structure state feedback IMMERSION DIFFEOMORPHISM
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Information Geometric Structures for the Thermodynamic Manifold
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作者 张士诚 孙华飞 李春辉 《Journal of Beijing Institute of Technology》 EI CAS 2010年第4期491-494,共4页
In view of information geometry,the state space S of thermodynamic parameters is investigated.First a Riemannian metric for S is defined and then the α-geometric structures of S is given.Some of results obtained by o... In view of information geometry,the state space S of thermodynamic parameters is investigated.First a Riemannian metric for S is defined and then the α-geometric structures of S is given.Some of results obtained by other authors are extended. 展开更多
关键词 thermodynamic manifold information geometry geometric structure
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Photonic graphene with reconfigurable geometric structures in coherent atomic ensembles 被引量:1
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作者 Fuqiang Niu Hengfei Zhang +3 位作者 Jinpeng Yuan Liantuan Xiao Suotang Jia Lirong Wang 《Frontiers of physics》 SCIE CSCD 2023年第5期217-225,共9页
Photonic graphene,possesses a honeycomb-like geometric structure,provides a superior platform for simulating photonic bandgap,Dirac physics,and topological photonics.Here,the photonic graphene with reconfigurable geom... Photonic graphene,possesses a honeycomb-like geometric structure,provides a superior platform for simulating photonic bandgap,Dirac physics,and topological photonics.Here,the photonic graphene with reconfigurable geometric structures is demonstrated in a 5S_(1/2)–5P_(3/2)–5D_(5/2) cascade-type 85Rb atomic ensembles.A strong hexagonal-coupling field,formed by the interference of three identical coupling beams,is responsible for optically inducing photonic graphene in atomic vapor.The incident weak probe beam experiences discrete diffraction,and the observed pattern at the output plane of vapor cell exhibits a clear hexagonal intensity distribution.The complete photonic graphene geometries from transversely stretched to longitudinally stretched are conveniently constructed by varying the spatial arrangement of three coupling beams,and the corresponding diffraction patterns are implemented theoretically and experimentally to map these distorted geometric structures.Moreover,the distribution of lattice sites intensity in photonic graphene is further dynamically adjusted by two-photon detuning and the coupling beams power.This work paves the way for further investigation of light transport and graphene dynamics. 展开更多
关键词 atomic ensembles photonic graphene geometric structures discrete diffraction
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(AuAg)_(44)(SPhtBu)_(26) versus(AuAg)_(44)(SPhF_(2))_(30):Tailoring the Geometric Structures and Optical Properties of Nanocluster Analogues
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作者 Jiaojiao Han Hao Li +4 位作者 Honglei Shen Ying Xu Xuejuan Zou Xi Kang Manzhou Zhu 《Precision Chemistry》 2023年第3期139-145,共7页
Monolayer-protected nanoclusters are ideal models for understanding the correlations between structures and properties of inorganic nanoparticles,especially for those molecules with identical sizes but comparable stru... Monolayer-protected nanoclusters are ideal models for understanding the correlations between structures and properties of inorganic nanoparticles,especially for those molecules with identical sizes but comparable structures.Here,we controllably prepared and structurally determined a valence-neutral Au_(24+x)Ag_(20-x)(SPhtBu)_(26)(0<x<4)nanocluster with comparable structure features to a well-known Au_(12)Ag_(32)(SPhF_(2))_(30) cluster.The Au_(24+x)Ag_(20-x)(SPhtBu)_(26) cluster contained a hollow Au_(12)@M_(20) metallic kernel(M=Au/Ag),12 Au_(1)(SR)_(2) staples,and two bridging SR molecules,and its average molecular formula was determined to be Au_(26.3)Ag_(17.7)(SPhtBu)_(26),as evidenced by X-ray crystallography and electrospray ionization mass spectrometry.Because of the ligand effect and the asymmetrical arrangement of the Au dopants in the dodecahedral cage,the Au_(24+x)Ag_(20-x)(SPhtBu)_(26) nanocluster exhibited lower molecular symmetry relative to Au_(12)Ag_(32)(SPhF_(2))_(30) in terms of the dodecahedral kernel and motif shell structures.Besides,the strong π-π interaction in Au2_(4+x)Ag_(20-x)(SPhtBu)_(26) contributed to its enhanced photoluminescence intensity compared with Au_(12)Ag_(32)(SPhF_(2))_(30).The study,herein,extends the 44-metal-atom cluster family,thereby enabling us to better understand the correlations between their structures and properties at the atomic level. 展开更多
关键词 metal nanoclusters alloy structural analogues geometric structures optical properties
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Research Progress of Fabrics with Different Geometric Structures for Triboelectric Nanogenerators in Flexible and Wearable Electronics
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作者 Dali Yan Jian Ye +3 位作者 Yahui Zhou Xingxin Lei Bo Deng Weilin Xu 《Advanced Fiber Materials》 SCIE EI CAS 2023年第6期1852-1878,共27页
Widespread reliance on fossil fuels,and the resulting imbalance between energy supply and demand have emerged as significant obstacles to achieving sustainable development.Triboelectric nanogenerators(TENGs)offer a vi... Widespread reliance on fossil fuels,and the resulting imbalance between energy supply and demand have emerged as significant obstacles to achieving sustainable development.Triboelectric nanogenerators(TENGs)offer a viable solution to this problem.Among the various materials used in TENGs,fabrics with geometric structures have attracted considerable interest because of their advantageous properties,such as their light weight,breathable structures,favorable softness,and excellent breathability.This review provides a comprehensive introduction to fabric geometric(fabric structure with yarn as the basic unit,including woven fabrics formed by warp and weft yarns and knitted fabrics formed by yarn coils,etc.)TENGs,including their definition,working principle,and mechanisms,and explores the recent progress in TENGs based on one-,two-,and three-dimensional structures,classifying them into woven and knitted fabrics according to the fabrication method.We summarize the advantages and disadvantages of TENGs with different dimensions.Considering the intrinsically limited conductivity of the fiber and fabric,progress in improving the comprehensive output performance of TENGs via combination with other conductive materials and surface modification is discussed.Finally,this review concludes with a discussion of the challenges,opportunities,and potential applications related to TENGs based on fabric geometric structures.This study is expected to provide readers with new strategies and conceptual ideas to improve the performance of TENGs constructed with fabrics,particularly through the optimization of their structures. 展开更多
关键词 geometric structure Triboelectric nanogenerators DIMENSIONAL Fabric-based
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Geometric properties of the first singlet S-wave excited state of two-electron atoms near the critical nuclear charge
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作者 Tong Chen Sanjiang Yang +2 位作者 Wanping Zhou Xuesong Mei d Haoxue Qiao 《Chinese Physics B》 SCIE EI CAS CSCD 2024年第10期213-219,共7页
The geometric structure parameters and radial density distribution of 1s2s1S excited state of the two-electron atomic system near the critical nuclear charge Z_(c)were calculated in detail under tripled Hylleraas basi... The geometric structure parameters and radial density distribution of 1s2s1S excited state of the two-electron atomic system near the critical nuclear charge Z_(c)were calculated in detail under tripled Hylleraas basis set.Contrary to the localized behavior observed in the ground and the doubly excited 2p^(23)Pe states,for this state our results identify that while the behavior of the inner electron increasingly resembles that of a hydrogen-like atomic system,the outer electron in the excited state exhibits diffused hydrogen-like character and becomes perpendicular to the inner electron as nuclear charge Z approaches Z_(c).This study provides insights into the electronic structure and stability of the two-electron system in the vicinity of the critical nuclear charge. 展开更多
关键词 critical nuclear charge two-electron atomic system geometric structure density distribution
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An Original Didactic of the Standard Model “The Particle’s Geometric Model” (Nucleons and K-Mesons)
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作者 Giovanni Guido Abele Bianchi Gianluigi Filippelli 《Journal of High Energy Physics, Gravitation and Cosmology》 CAS 2024年第3期1054-1078,共25页
This paper shows a didactic model (PGM), and not only, but representative of the Hadrons described in the Standard Model (SM). In this model, particles are represented by structures corresponding to geometric shapes o... This paper shows a didactic model (PGM), and not only, but representative of the Hadrons described in the Standard Model (SM). In this model, particles are represented by structures corresponding to geometric shapes of coupled quantum oscillators (IQuO). By the properties of IQuO one can define the electric charge and that of color of quarks. Showing the “aurea” (golden) triangular shape of all quarks, we manage to represent the geometric combinations of the nucleons, light mesons, and K-mesons. By the geometric shape of W-bosons, we represent the weak decay of pions and charged Kaons and neutral, highlighting in geometric terms the possibilities of decay in two and three pions of neutral Kaon and the transition to anti-Kaon. In conclusion, from this didactic representation, an in-depth and exhaustive phenomenology of hadrons emerges, which even manages to resolve some problematic aspects of the SM. 展开更多
关键词 Golden Particle Quark Sub-Oscillator Semi-Quanta IQuO geometric Structure Golden Number Massive Coupling INTERPENETRATION NUCLEON KAON BOSON
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An Original Didactic about Standard Model (Geometric Model of Particle: The Quarks)
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作者 Giovanni Guido Abele Bianchi Gianluigi Filippelli 《Journal of High Energy Physics, Gravitation and Cosmology》 CAS 2024年第2期854-874,共21页
This work shows a didactic model representative of the quarks described in the Standard Model (SM). In the model, particles are represented by structures corresponding to geometric shapes of coupled quantum oscillator... This work shows a didactic model representative of the quarks described in the Standard Model (SM). In the model, particles are represented by structures corresponding to geometric shapes of coupled quantum oscillators (GMP). From these didactic hypotheses emerges an in-depth phenomenology of particles (quarks) fully compatible with that of SM, showing, besides, that the number of possible quarks is six. 展开更多
关键词 Golden Particle QUARK Sub-Oscillator Semi-Quanta IQuO geometric Structure Golden Number Massive Coupling INTERPENETRATION IQuO PION MESON
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Geometrical Structures of Certain Class of Statistical Manifolds
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作者 张真宁 孙华飞 仲锋惟 《Journal of Beijing Institute of Technology》 EI CAS 2008年第3期368-371,共4页
The geometrical structures of the certain class of statistical manifolds are investigated. The geometwhich includes the original geometrical metrics of S.Amari.
关键词 information geometry geometrical structure probability density function
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An Initial Research on the Geometric Theory of Quasicrystal Structures
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作者 Chen Jingzhong Wan Anwa Lou Xiangyu Zhao Wenxia Liu XiangwenChina University of Geosciences , Wuhan 430074 《Journal of Earth Science》 SCIE CAS CSCD 1992年第1期29-33,共5页
The geometric theory of quasicrystal structure is an important subject in quasicrystal research. The authors deduce the quasicrystal plane geometric lattices from the stereograms of quasicrystal space geometric lattic... The geometric theory of quasicrystal structure is an important subject in quasicrystal research. The authors deduce the quasicrystal plane geometric lattices from the stereograms of quasicrystal space geometric lattice , and put them together to form the geometric lattices of quasicrystal structures . The general characteristics of quasicrystal geometric lattices , the relation between structural models and geometric lattices , and the relation formula (k=0 , 2 , 4 , 6 , 8, 10,12) of the symmetric axis between quasicrystal and crystal are discussed based on the quasicrystal space geometric lattices. This is of significant in quasicrystal research . 展开更多
关键词 geometric theory of quasicrystal structure quasicrystal space lattice quasicrystal plane lattice quasicrystal geometric lattice .
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Boosting Electrochemical Urea Synthesis via Constructing Ordered Pd–Zn Active Pair
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作者 Weiliang Zhou Chao Feng +12 位作者 Xuan Li Xingxing Jiang Lingyan Jing Shuai Qi Qihua Huo Miaoyuan Lv Xinbao Chen Tianchi Huang Jingwen Zhao Na Meng Hengpan Yang Qi Hu Chuanxin He 《Nano-Micro Letters》 SCIE EI CAS CSCD 2024年第11期529-540,共12页
Electrochemical co-reduction of nitrate(NO_(3)^(-))and carbon dioxide(CO_(2))has been widely regarded as a promising route to produce urea under ambient conditions,however the yield rate of urea has remained limited.H... Electrochemical co-reduction of nitrate(NO_(3)^(-))and carbon dioxide(CO_(2))has been widely regarded as a promising route to produce urea under ambient conditions,however the yield rate of urea has remained limited.Here,we report an atomically ordered intermetallic pallium-zinc(PdZn)electrocatalyst comprising a high density of PdZn pairs for boosting urea electrosynthesis.It is found that Pd and Zn are responsible for the adsorption and activation of NO_(3)^(-)and CO_(2),respectively,and thus the co-adsorption and co-activation NO_(3)^(-)and CO_(2) are achieved in ordered PdZn pairs.More importantly,the ordered and well-defined PdZn pairs provide a dual-site geometric structure conducive to the key C-N coupling with a low kinetical barrier,as demonstrated on both operando measurements and theoretical calculations.Consequently,the PdZn electrocatalyst displays excellent performance for the co-reduction to generate urea with a maximum urea Faradaic efficiency of 62.78%and a urea yield rate of 1274.42μg mg^(-1) h^(-1),and the latter is 1.5-fold larger than disordered pairs in PdZn alloys.This work paves new pathways to boost urea electrosynthesis via constructing ordered dual-metal pairs. 展开更多
关键词 Electrochemical C-N coupling Urea electrosynthesis Intermetallic compounds geometric structures Active pairs
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From concept to commercialization:A review of tubular solid oxide fuel cell technology 被引量:1
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作者 Ruyan Chen Yuan Gao +4 位作者 Jiutao Gao Huiyu Zhang Martin Motola Muhammad Bilal Hanif Cheng-Xin Li 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2024年第10期79-109,I0003,共32页
The reduced sealing difficulty of tubular solid oxide fuel cells(SOFCs)makes the stacking of tubular cell groups relatively easy,and the thermal stress constraints during stack operation are smaller,which helps the st... The reduced sealing difficulty of tubular solid oxide fuel cells(SOFCs)makes the stacking of tubular cell groups relatively easy,and the thermal stress constraints during stack operation are smaller,which helps the stack to operate stably for a long time.The special design of tubular SOFC structures can completely solve the problem of high-temperature sealing,especially in the design of multiple single-cell series integrated into one tube,where each cell tube is equivalent to a small electric stack,with unique characteristics of high voltage and low current output,which can significantly reduce the ohmic polarization loss of tubular cells.This paper provides an overview of typical tubular SOFC structural designs both domestically and internationally.Based on the geometric structure of tubular SOFCs,they can be divided into bamboo tubes,bamboo flat tubes,single-section tubes,and single-section flat tube structures.Meanwhile,this article provides an overview of commonly used materials and preparation methods for tubular SOFCs,including commonly used materials and preparation methods for support and functional layers,as well as a comparison of commonly used preparation methods for microtubule SOFCs,It introduced the three most important parts of building a fuel cell stack:manifold,current collector,and ceramic adhesive,and also provided a detailed introduction to the power generation systems of different tubular SOFCs,Finally,the development prospects of tubular SOFCs were discussed. 展开更多
关键词 Tubular solid oxide fuel cell Support material geometric structure Preparation methods STACK
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Geometric effect promoted hydrotalcites catalysts towards aldol condensation reaction 被引量:4
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作者 Huimin Wang Weihan Bing +8 位作者 Chunyuan Chen Yusen Yang Ming Xu Lifang Chen Lei Zheng Xiaolin Li Xin Zhang Jianjun Yin Min Wei 《Chinese Journal of Catalysis》 SCIE EI CAS CSCD 北大核心 2020年第8期1279-1287,共9页
In solid basic catalysis field,how to achieve optimized activity and desired stability through elaborate control over basic site properties remains a challenge.In this work,taking advantage of the structure memory eff... In solid basic catalysis field,how to achieve optimized activity and desired stability through elaborate control over basic site properties remains a challenge.In this work,taking advantage of the structure memory effect of layered double hydroxides(LDHs),rehydrated Ca4 Al1-x Gax-LDHs and Ca4 Al1-x Inx-LDHs catalysts were prepared and applied in aldol condensation reaction that isobutyraldehyde(IBD)reacts with formaldehyde(FA)to obtain hydroxypivalaldehyde(HPA).Notably,the resulting re-Ca4 Al0.90Ga0.10-LDHs exhibits an extraordinarily-high catalytic activity(HPA yield:72%),which is to our best knowledge the highest level in this reaction.The weak Br?nsted basic site,7-coordinated Ca-OH group,which serves as an active site,catalyzes the condensation process and promotes the product desorption.Studies on structure-property correlations demonstrate that Ga as a structural promoter induces a moderate expansion of the laminate lattice,which results in a significant increase in the concentration of weak basic sites in re-Ca4Al0.90Ga0.10-LDHs,accounting for its high catalytic activity.This work illuminates that geometric structure of basic active sites can be tuned via introducing catalyst additive,which leads to a largely improved performance of hydrotalcite solid basic catalysts towards aldol condensation reaction. 展开更多
关键词 Solid basic catalyst geometric structure Structural promoter Aldol condensation Reconstructed hydrotalcite material
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The Theoretical Value of Mass of the Light <i>η</i>-Meson via the Quarks’ Geometric Model 被引量:3
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作者 Giovanni Guido 《Journal of High Energy Physics, Gravitation and Cosmology》 2020年第3期368-387,共20页
Highlighting a golden triangular form in <em>u</em> and <em>d </em>quarks (Quark Geometric Model), we build the geometric structures of light meson <em>η</em> and individualize its... Highlighting a golden triangular form in <em>u</em> and <em>d </em>quarks (Quark Geometric Model), we build the geometric structures of light meson <em>η</em> and individualize its decays and spin. By the structure equations describing mesons, we determine a mathematic procedure to calculate the theoretical value of the mass of light mesons <em>η</em>. 展开更多
关键词 Quark Structure Equation geometric Structure Golden Number Massive Coupling INTERPENETRATION IQuO PION MESON Photon
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The Theoretical Spectrum of Mass of the Light Mesons without Strangeness via the Quarks’ Geometric Model 被引量:2
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作者 Giovanni Guido 《Journal of High Energy Physics, Gravitation and Cosmology》 2020年第3期388-415,共28页
Using the “Aureum Geometric Model” (AGM) of quarks, we formulate the structure equations describing mesons and, by a mathematic procedure, we calculate the theoretical spectrum of mass values of light mesons without... Using the “Aureum Geometric Model” (AGM) of quarks, we formulate the structure equations describing mesons and, by a mathematic procedure, we calculate the theoretical spectrum of mass values of light mesons without strangeness. 展开更多
关键词 QUARK Structure Equation geometric Structure Golden Number Massive Coupling INTERPENETRATION IQuO PION MESON Photon
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A Density Functional Theory Study of the Geometric and Electronic Structure of MgF_2 (110) Surface
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作者 王丽平 HAN Peide +2 位作者 ZHANG Caili HAO Yuying 许并社 《Journal of Wuhan University of Technology(Materials Science)》 SCIE EI CAS 2013年第1期22-25,共4页
Abstract" Ab initio density functional theory (DFT) was employed to study geometric and electronic structure of MgF2 (110) surface. Three different clean surface models have been considered. The results show that... Abstract" Ab initio density functional theory (DFT) was employed to study geometric and electronic structure of MgF2 (110) surface. Three different clean surface models have been considered. The results show that the surface terminated with one-layer F has the smallest relaxation and the lowest surface energy, which indicates this model is the most energetically favorable structure of MgF2(110) surface. Furthermore, the electronic properties are also discussed from the point of density of states and charge density. Analysis of electronic structure shows that the band gap of the surface is significantly narrowed with respect to the bulk. The electrons of the surface exhibit strong locality and larger effective mass. 展开更多
关键词 geometric structure electronic structure STABILITY surface energy first principles
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Quantum Chemical Calculation on the Structures and Electronic Properties of Phosphonate Ester as Rare Earth Extractants
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作者 张绍文 沈剑韵 +1 位作者 孙军 王淀佐 《Journal of Rare Earths》 SCIE EI CAS CSCD 1998年第2期2-5,共4页
Molecular mechanics, molecular dynamics and semi empirical quantum chemical method have been used to study the geometric and electronic structures of six phosphonate ester as rare earth extractants. The results show ... Molecular mechanics, molecular dynamics and semi empirical quantum chemical method have been used to study the geometric and electronic structures of six phosphonate ester as rare earth extractants. The results show that the phosphorus atom exhibits sp 3 hybridization. The structures of the extractants are determined by the repulsion of the hydrocarbon groups. In the extractants that have two 2 ethyl hexyl groups, one 2 ethyl hexyl extends straight, and the other extends twistily. When the number of oxygen atom decreases, the negative charge of the phosphoryl oxygen atom increases, but the negative charge of oxygen atom and the positive charge of hydrogen of the hydroxyl group decreases, and the energies of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital(LUMO) increase. The energies of the occupied frontier orbitals are close to each other. 展开更多
关键词 Rare earths Quantum chemical method Rare earth extractant Phosphonate ester Electronic properties geometric structure
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First principles study on geometric and electronic properties of two-dimensional Nb_(2)CT_(x) MXenes
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作者 Guoliang Xu Jing Wang +1 位作者 Xilin Zhang Zongxian Yang 《Chinese Physics B》 SCIE EI CAS CSCD 2022年第3期504-510,共7页
MXenes are a new type of two-dimensional carbides with rich physical and chemical properties. The physics of MXenes, and thus the applications, are dominated by surface functional groups. Herein, the effects of differ... MXenes are a new type of two-dimensional carbides with rich physical and chemical properties. The physics of MXenes, and thus the applications, are dominated by surface functional groups. Herein, the effects of different terminations(O,S, Se, Te) on the geometric and electronic properties of Nb_(2)C MXenes were studied via density functional theory(DFT)calculations. Three adsorption sites were examined to determine the most stable configurations. The results showed that both the types and the positions of surface functional groups influence the geometric stability and physical characters of Nb_(2)C. The S and Se terminations make the Nb_(2)C MXenes to be semiconductor, while Nb_(2)C MXenes with other terminations(O, Te) are conductor. The electron location function, density of states, Bader charge distribution, and the projected crystal orbital Hamilton population were conducted to explain the origin of adsorption stability and electronic nature difference. Our results provide a fundamental understanding about the effects of surface terminations on the intrinsic stability and electronic properties of Nb_(2)C MXenes. 展开更多
关键词 Nb_(2)C MXenes surface functional groups geometric structure electronic properties
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GEOMETRIC STRUCTURE OF ETHYLENOXIDE ADSORBED ON Cu(110) SURFACE
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作者 Xun Sheng Zhang Department of Physics, Zhejiang University Hangzhou 310027, P.R.China Zhi Qiang Du Department of Chemistry, Zhejiang University 《真空科学与技术学报》 EI CAS CSCD 1992年第Z1期123-126,共4页
The binding energies of ethylene oxide (Et-O) adsorbed on Cu(110) surface for different adsorption sites and orientations are calculated with an atom superposition and electron delocalization molecular orbital (ASED-M... The binding energies of ethylene oxide (Et-O) adsorbed on Cu(110) surface for different adsorption sites and orientations are calculated with an atom superposition and electron delocalization molecular orbital (ASED-MO) using cluster models. It shows that the top site of Cu(110) surface is preferable for Et-O adsorption and the orientation of C-C bond of Et-O is parallel to the [110] direction of the substratc. The distance of an oxygen of Et-O to the Cu atom is approximately 1.5817(?). It is different from the supposition of C. Benndorf et al., in which the oxygen was proposed on the short bridge site with C-C bond orientating to [110] direction of Cu(110) 展开更多
关键词 110 geometric STRUCTURE OF ETHYLENOXIDE ADSORBED ON Cu SURFACE
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Structures, stabilities, and electronic properties of F-doped Sin (n=1~12) clusters:Density functional theory investigation
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作者 张帅 蒋华龙 +3 位作者 王萍 卢成 李根全 张萍 《Chinese Physics B》 SCIE EI CAS CSCD 2013年第12期230-237,共8页
The geometries, stabilities, and electronic properties of FSin (n=1~12) clusters are systematically investigated by using first-principles calculations based on the hybrid density-functional theory at the B3LYP/6-3... The geometries, stabilities, and electronic properties of FSin (n=1~12) clusters are systematically investigated by using first-principles calculations based on the hybrid density-functional theory at the B3LYP/6-311G level. The geometries are found to undergo a structural change from two-dimensional to three-dimensional structure when the cluster size n equals 3. On the basis of the obtained lowest-energy geometries, the size dependencies of cluster properties, such as averaged binding energy, fragmentation energy, second-order energy difference, HOMO–LUMO (highest occupied molecular orbital–lowest unoccupied molecular orbital) gap and chemical hardness, are discussed. In addition, natural population analysis indicates that the F atom in the most stable FSin cluster is recorded as being negative and the charges always transfer from Si atoms to the F atom in the FSin clusters. 展开更多
关键词 FSin cluster density-functional theory geometrical structures electronic properties
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