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From the Green's Function in Tight-Binding Representation to Interatomic Many-body Potentials 被引量:1
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作者 Shaojun LIU(Department of physics, Beijing Normal University, Beijing 100875, China)Xiaobo WEI(Department of Physics, Liuzhou College of Education, Liuzhou 545005, China)Zhaodou CHEN Jun CAI and Benkun MA(Department of Physics, Beijing Normal University, 《Journal of Materials Science & Technology》 SCIE EI CAS CSCD 1999年第4期315-319,共5页
In this paper, we deduce the analytical form of many-body interatomic potentials based on the Green's function in tight-binding representation. The many-body potentials are expressed as the functions of the hoppin... In this paper, we deduce the analytical form of many-body interatomic potentials based on the Green's function in tight-binding representation. The many-body potentials are expressed as the functions of the hopping integrals which are the physical origin of cohesion of atoms. For thesimple case of s-valent system, the inversion of the many-body potentials are discussed in detail by using the lattice inversion method. 展开更多
关键词 REV Li Chen From the Green’s Function in tight-binding Representation to Interatomic Many-body Potentials body
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Fifth-Nearest-Neighbor Tight-Binding Description of Electronic Structure of Graphene
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作者 尤景汉 琚伟伟 +3 位作者 李二强 蒲甜松 赵圆圆 王翚 《Communications in Theoretical Physics》 SCIE CAS CSCD 2010年第6期1172-1176,共5页
An analytic expression for π and π* electronic structure of graphene is derived within the tight-binding approximation. Including up to fifth-nearest neighbors, the tight-binding description of electronic dispersio... An analytic expression for π and π* electronic structure of graphene is derived within the tight-binding approximation. Including up to fifth-nearest neighbors, the tight-binding description of electronic dispersion quite accurately reproduces the first-principle calculation result over the entire Brillouin zone. The maximal deviation of the fifth-nearest tight-binding result from the first-principle result is only 6 meV for π band, and 25 meV for π* band. This 25 meV deviation is only one-tenth of the maximal deviation of the third-nearest tight-binding result. It is more important that the fitted parameters exponentially approach to zero as the distance between interacting atoms increases. 展开更多
关键词 GRAPHENE electronic structure tight-binding approximation
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Dirac states from p_(x,y)orbitals in the buckled honeycomb structures:A tight-binding model and first-principles combined study
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作者 Shi-Ru Song Ji-Hui Yang +2 位作者 Shi-Xuan Du Hong-Jun Gao Boris I Yakobson 《Chinese Physics B》 SCIE EI CAS CSCD 2018年第8期460-465,共6页
Dirac states composed of Px,y orbitals have been reported in many two-dimensional (2D) systems with honeycomb lattices recently. Their potential importance has aroused strong interest in a comprehensive understandin... Dirac states composed of Px,y orbitals have been reported in many two-dimensional (2D) systems with honeycomb lattices recently. Their potential importance has aroused strong interest in a comprehensive understanding of such states. Here, we construct a four-band tight-binding model for the Px,y-orbital Dirac states considering both the nearest neighbor hopping interactions and the lattice-buckling effect. We find that Px,y-orbital Dirac states are accompanied with two addi- tional narrow bands that are flat in the limit of vanishing n bonding, which is in agreement with previous studies. Most importantly, we analytically obtain the linear dispersion relationship between energy and momentum vector near the Dirac cone. We find that the Fermi velocity is determined not only by the hopping through n bonding but also by the hopping through ~ bonding of Px,y orbitals, which is in contrast to the case of pz-orbital Dirac states. Consequently, Px,y-orbital Dirac states offer more flexible engineering, with the Fermi velocity being more sensitive to the changes of lattice constants and buckling angles, if strain is exerted. We further validate our tight-binding scheme by direct first-principles calcula- tions of model-materials including hydrogenated monolayer Bi and Sb honeycomb lattices. Our work provides a more in-depth understanding of Px,y-orbital Dirac states in honeycomb lattices, which is useful for the applications of this family of materials in nanoelectronics. 展开更多
关键词 tight-binding density functional theory px y-orbitals buckled honeycomb structures
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Next-Nearest-Neighbor Tight-Binding Model of Plasmons in Graphene
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作者 Vladimir Kadirko Klaus Ziegler Eugene Kogan 《Graphene》 2013年第3期97-101,共5页
In this paper we investigate the influence of the next-nearest-neighbor coupling on the spectrum of plasmon excitations in graphene. The nearest-neighbor tight-binding model was previously considered to calculate the ... In this paper we investigate the influence of the next-nearest-neighbor coupling on the spectrum of plasmon excitations in graphene. The nearest-neighbor tight-binding model was previously considered to calculate the plasmon spectrum in graphene [1]. We extend these results to the next-nearest-neighbor tight-binding model. As in the calculation of the nearest-neighbor model, our approach is based on the numerical calculation of the dielectric function and the loss function. We compare the plasmon spectrum of the two models and discuss the differences in the dispersion. 展开更多
关键词 GRAPHENE PLASMON tight-binding Model
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基于DFTB法的碳纳米管(CNT )储氢机理的探讨 被引量:1
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作者 王仲民 姚青荣 《桂林电子工业学院学报》 2005年第4期25-28,共4页
碳纳米结构材料(C60,CNT)被认为是氢能的主要载体而备受关注,但近几年来的报道不尽一致。基于DFTB分析法,结合相关的研究成果,从氢与碳纳米结构的原子相互作用入手,探讨CNT储氢的可行性,并介绍了氢化的C60-H和CNT-H结构和电化学特性。... 碳纳米结构材料(C60,CNT)被认为是氢能的主要载体而备受关注,但近几年来的报道不尽一致。基于DFTB分析法,结合相关的研究成果,从氢与碳纳米结构的原子相互作用入手,探讨CNT储氢的可行性,并介绍了氢化的C60-H和CNT-H结构和电化学特性。理论分析表明,H2分子直接穿透碳结构网进入内部(C60笼,碳纳米管)的趋势受到来自碳纳米结构本身势垒的抑制,而通过转换极性,利用电化学的方式储存与释放氢气是可行的。 展开更多
关键词 碳纳米管(CNT) 电化学储氢 dftb
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采用优化的DFTB参数对铜(111)表面碳二聚化的分子动力学研究(英文)
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作者 殷迪 邱宗仰 +1 位作者 李湃 李震宇 《物理化学学报》 SCIE CAS CSCD 北大核心 2018年第10期1116-1123,共8页
针对铜表面化学反应,我们发展了一套铜-碳体系的密度泛函紧束缚(DFTB)参数。测试结果表明这套参数可以很好的描述吸附铜或碳原子前后铜表面的几何结构和能量。基于这套参数,我们对Cu(111)表面的碳二聚化过程进行了分子模拟研究。即使在... 针对铜表面化学反应,我们发展了一套铜-碳体系的密度泛函紧束缚(DFTB)参数。测试结果表明这套参数可以很好的描述吸附铜或碳原子前后铜表面的几何结构和能量。基于这套参数,我们对Cu(111)表面的碳二聚化过程进行了分子模拟研究。即使在高温下,直接的分子动力学模拟也很难观察到碳二聚体的形成。这是因为高温下铜表面显著的结构弛豫一定程度上阻止了二聚化。为了研究高温下铜表面碳二聚化的机理,我们进行了赝动力学模拟。发现在二聚化的过程中,碳原子形成C-Cu-C桥状结构以后,会绕中间Cu原子转动,最后形成碳二聚体。1300 K下碳二聚化的自由能垒约0.9 eV。 展开更多
关键词 铜表面 碳二聚体 dftb 分子模拟
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Time-dependent Density Functional-based Tight-bind Method Efficiently Implemented with OpenMP Parallel and GPU Acceleration
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作者 Guo-hong Fan Ke-li Han Guo-zhong He 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2013年第6期635-645,I0003,共12页
The time-dependent density functional-based tight-bind (TD-DFTB) method is implemented on the multi-core and the graphical processing unit (GPU) system for excited state calcu-lations of large system with hundreds... The time-dependent density functional-based tight-bind (TD-DFTB) method is implemented on the multi-core and the graphical processing unit (GPU) system for excited state calcu-lations of large system with hundreds or thousands of atoms. Sparse matrix and OpenMP multithreaded are used for building the Hamiltonian matrix. The diagonal of the eigenvalue problem in the ground state is implemented on the GPUs with double precision. The GPU- based acceleration fully preserves all the properties, and a considerable total speedup of 8.73 can be achieved. A Krylov-space-based algorithm with the OpenMP parallel and CPU acceleration is used for finding the lowest eigenvalue and eigenvector of the large TDDFT matrix, which greatly reduces the iterations taken and the time spent on the excited states eigenvalue problem. The Krylov solver with the GPU acceleration of matrix-vector product can converge quickly to obtain the final result and a notable speed-up of 206 times can be observed for system size of 812 atoms. The calculations on serials of small and large systems show that the fast TD-DFTB code can obtain reasonable result with a much cheaper computational requirement compared with the first-principle results of CIS and full TDDFT calculation. 展开更多
关键词 Density-functional theory tight-binding method Time-dependent densityfunctional theory Excited state Graphical processing unit Krylov iterative algorithm Sparse matrix OPENMP
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Density Functional Based Tight Binding (DFTB) Study on the Thermal Evolution of Amorphous Carbon
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作者 Chung-Kiak Poh Han-Ping D. Shieh 《Graphene》 2016年第2期51-54,共4页
Density functional based tight binding (DFTB) model is employed to study the sp3-to-sp2 transformation of diamond-like carbon at elevated temperatures. The understanding could lead to the direct-growth of graphene on ... Density functional based tight binding (DFTB) model is employed to study the sp3-to-sp2 transformation of diamond-like carbon at elevated temperatures. The understanding could lead to the direct-growth of graphene on a wide variety of substrates. 展开更多
关键词 Diamond-Like Carbon GRAPHENE dftb Fiber Structure CLUSTER Molecular Dynamics
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Two-dimensional Dirac materials:Tight-binding lattice models and material candidates 被引量:1
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作者 Runyu Fan Lei Sun +2 位作者 Xiaofei Shao Yangyang Li Mingwen Zhao 《ChemPhysMater》 2023年第1期30-42,共13页
The discovery of graphene has led to the devotion of intensive efforts,theoretical and experimental,to produce two-dimensional(2D)materials that can be used for developing functional materials and devices.This work pr... The discovery of graphene has led to the devotion of intensive efforts,theoretical and experimental,to produce two-dimensional(2D)materials that can be used for developing functional materials and devices.This work provides a brief review of the recent developments in the lattice models of 2D Dirac materials and their relevant real material counterparts that are crucial for understanding the origins of 2D Dirac cones in electronic band structures as well as their material design and device applications.We focus on the roles of lattice symmetry,atomic orbital hybridization,and spin-orbit coupling in the presence of a Dirac cone.A number of lattice models,such as honeycomb,kagome,ruby,star,Cairo,and line-centered honeycomb,with different symmetries are reviewed based on the tight-binding approach.Inorganic and organic 2D materials,theoretically proposed or experimentally synthesized to satisfy these 2D Dirac lattice models,are summarized. 展开更多
关键词 Dirac cones Two-dimensional materials tight-binding model Lattice models
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Topological properties of tetratomic Su-Schrieffer-Heeger chains with hierarchical long-range hopping
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作者 李冠强 王博涵 +2 位作者 唐劲羽 彭娉 董亮伟 《Chinese Physics B》 SCIE EI CAS CSCD 2023年第7期469-476,共8页
We propose a new generalized Su–Schrieffer–Heeger model with hierarchical long-range hopping based on a onedimensional tetratomic chain. The properties of the topological states and phase transition, which depend on... We propose a new generalized Su–Schrieffer–Heeger model with hierarchical long-range hopping based on a onedimensional tetratomic chain. The properties of the topological states and phase transition, which depend on the cointeraction of the intracell and intercell hoppings, are investigated using the phase diagram of the winding number. It is shown that topological states with large positive/negative winding numbers can readily be generated in this system. The properties of the topological states can be verified by the ring-type structures in the trajectory diagram of the complex plane. The topological phase transition is strongly related to the opening(closure) of an energy bandgap at the center(boundaries) of the Brillouin zone. Finally, the non-zero-energy edge states at the ends of the finite system are revealed and matched with the bulk–boundary correspondence. 展开更多
关键词 generalized Su-Schrieffer-Heeger model tight-binding approximation topological phase transition long-range hopping winding number edge state
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Molecular Simulations in Materials Science 被引量:2
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作者 SUN Huai 《物理化学学报》 SCIE CAS CSCD 北大核心 2018年第10期1095-1096,共2页
Molecular simulation finds application in a wide range of research fields based on life and materials sciences.It helps comprehend and predict the chemical and physical properties of substances;thus,it is useful in di... Molecular simulation finds application in a wide range of research fields based on life and materials sciences.It helps comprehend and predict the chemical and physical properties of substances;thus,it is useful in directing R&D and industrial production.In this special issue,we focus on molecular simulations in material sciences.Molecular simulation employs computational models from microscopic to mesoscopic levels,which is reflected in this special issue.For example,Liu et al.1 reported modulation of catalytic activity for CO2 hydrogenation using quantum density functional theory(DFT).Yin et al.2 parameterized a semiempirical density functional tight-binding(DFTB)model to study deposition of carbon on copper surface.At the atomic level,Ren et al. 展开更多
关键词 DENSITY FUNCTIONAL tight-binding(dftb) DENSITY FUNCTIONAL theory(DFT)
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Si-P掺杂石墨烯的稳定性和能带结构的理论研究 被引量:1
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作者 牛群磊 赖国霞 +4 位作者 黄小兰 罗延 古迪 陈星源 朱伟玲 《广东石油化工学院学报》 2017年第1期51-53,58,共4页
采用基于紧束缚密度泛函的计算方法,研究比较了Si掺杂、P掺杂、Si-P掺杂石墨烯的稳定性和能带结构。在Si和P掺杂的石墨烯体系中,发现在掺杂元素方面,Si掺杂石墨烯比P掺杂石墨烯稳定;在掺杂方式方面,高对称性的对位掺杂石墨烯结构的形成... 采用基于紧束缚密度泛函的计算方法,研究比较了Si掺杂、P掺杂、Si-P掺杂石墨烯的稳定性和能带结构。在Si和P掺杂的石墨烯体系中,发现在掺杂元素方面,Si掺杂石墨烯比P掺杂石墨烯稳定;在掺杂方式方面,高对称性的对位掺杂石墨烯结构的形成能较低,比较稳定。Si掺杂石墨烯的能带结构在G点产生了约0.1 eV的带隙,从良导体过渡到了半导体。在P或Si-P掺杂石墨烯体系中,费米能级上升而穿过价带,使掺杂系统保持金属性。态密度计算表明,P或Si-P掺杂石墨烯体系中费米能级附近主要由P原子的3p态电子和C原子的2p态电子占据,主要的电子性质与P的3p轨道和C的2p轨道相互作用有关。 展开更多
关键词 掺杂石墨烯 紧束缚密度泛函 稳定性 能带结构
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Analytical formulas for carrier density and Fermi energy in semiconductors with a tight-binding band 被引量:2
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作者 曹文翰 《Journal of Semiconductors》 EI CAS CSCD 2015年第4期7-10,共4页
Analytical formulas for evaluating the relation of carrier density and Fermi energy for semiconductors with a tight-binding band have been proposed. The series expansions for a carrier density with fast convergency ha... Analytical formulas for evaluating the relation of carrier density and Fermi energy for semiconductors with a tight-binding band have been proposed. The series expansions for a carrier density with fast convergency have been obtained by means of a Bessel function. A simple and analytical formula for Fermi energy has been derived with the help of the Gauss integration method. The results of the proposed formulas are in good agreement with accurate numerical solutions. The formulas have been successfully used in the calculation of carrier density and Fermi energy in a miniband superlattice system. Their accuracy is in the order of 10-5. 展开更多
关键词 analytical formulas carrier density Fermi energy tight-binding band
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理论研究应变调控硅纳米管的稳定性和带隙
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作者 李治文 赖国霞 +4 位作者 魏凡翔 徐祥福 朱伟玲 陈星源 张浩 《广东石油化工学院学报》 2016年第4期51-54,58,共5页
采用SCC-DFTB方法,研究了不同手性参数的单臂硅纳米管在不同拉伸应变作用下的稳定性和带隙变化。结果表明,随着拉伸应力的增加,不同孔径的硅纳米管的形成能都增大,稳定性降低。当拉伸应变大于6%时,表现出较明显的尺寸效应,大孔径的硅纳... 采用SCC-DFTB方法,研究了不同手性参数的单臂硅纳米管在不同拉伸应变作用下的稳定性和带隙变化。结果表明,随着拉伸应力的增加,不同孔径的硅纳米管的形成能都增大,稳定性降低。当拉伸应变大于6%时,表现出较明显的尺寸效应,大孔径的硅纳米管相对不容易被拉伸。当拉伸应变小于4%时,不同孔径的硅纳米管的带隙总体都会增大,然后随着拉伸应变的增加,带隙逐渐变小,当拉伸应变大于9%之后,则变成了金属。拟合得到了不同孔径和应变下硅纳米管的带隙变化分布图,为实验上制备不同的应变和不同的孔径纳米管,进行带隙调控提供一定的理论参考。 展开更多
关键词 SCC-dftb 硅纳米管 稳定性 带隙
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Quantum dynamics of charge transfer on the one-dimensional lattice:Wave packet spreading and recurrence 被引量:1
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作者 V N Likhachev O I Shevaleevskii G A Vinogradov 《Chinese Physics B》 SCIE EI CAS CSCD 2016年第1期817-830,共14页
The wave function temporal evolution on the one-dimensional (ID) lattice is considered in the tight-binding approxi- mation. The lattice consists of N equal sites and one impurity site (donor). The donor differs f... The wave function temporal evolution on the one-dimensional (ID) lattice is considered in the tight-binding approxi- mation. The lattice consists of N equal sites and one impurity site (donor). The donor differs from other lattice sites by the on-site electron energy E and the intersite coupling C. The moving wave packet is formed from the wave function initially localized on the donor. The exact solution for the wave packet velocity and the shape is derived at different values E and C. The velocity has the maximal possible group velocity v = 2. The wave packet width grows with time -t1/3 and its amplitude decreases ,- t-1/3. The wave packet reflects multiply from the lattice ends. Analytical expressions for the wave packet front propagation and recurrence are in good agreement with numeric simulations. 展开更多
关键词 quantum dynamics tight-binding approximation charge transport
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Curvature and Zeeman effects on persistent currents in a multi-walled carbon nanotorus 被引量:1
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作者 徐宁 丁建文 +1 位作者 马明明 汤贤 《Chinese Physics B》 SCIE EI CAS CSCD 2010年第1期403-408,共6页
Taking into account both the intrinsic curvature and Zeeman effects, persistent currents in a multi-walled carbon nanotorus are explored by using a supercell method, within the tight-binding formalism. It is shown tha... Taking into account both the intrinsic curvature and Zeeman effects, persistent currents in a multi-walled carbon nanotorus are explored by using a supercell method, within the tight-binding formalism. It is shown that in the absence of the Zeeman effect, the intrinsic curvature induces some dramatic changes in energy spectra and thus changes in the shape of the flux-dependent current. A paramagnetism diamagnetism transition is observed. With consideration of the Zeeman splitting energy, the period of persistent current is destroyed, and a diamagnetism-paramagnetism transition is obtained at high magnetic field. In addition, we further explore the effect of external electric field energy (Eef) on persistent current, indicating that it changes unmonotonously with Eef. 展开更多
关键词 multi-walled carbon nanotorus tight-binding model persistent current
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First principles study of field effect device through van der Waals and lateral heterostructures of graphene, phosphorene and graphane 被引量:1
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作者 C.Rebolledo Espinoza D.A.Ryndyk +2 位作者 A.Dianat R.Gutierrez G.Cuniberti 《Nano Materials Science》 EI CAS CSCD 2022年第1期52-59,共8页
Chemical modification and vertical stacking of two-dimensional materials are promising techniques for new nanoelectronic devices. We present Density Functional Tight Binding(DFTB) calculations of a field-effect device... Chemical modification and vertical stacking of two-dimensional materials are promising techniques for new nanoelectronic devices. We present Density Functional Tight Binding(DFTB) calculations of a field-effect device,based on lateral and vertical heterostructures of 2D materials. The device consists of a phosphorene channel protected by graphene sheets, which work as contacts and are divided into the source and drain by local hydrogenation of graphene, which gives insulating graphane. In this device composed of only 3 layers, single sheets of graphene-graphane can work as both leads and oxide gate, while also acting as protective layers for a phosphorene channel. We show how for perfect vd W heterostructures of graphane/phosphorene/graphane and graphene/phosphorene/graphene the Schottky barrier is deeply influenced by normal electric fields, and we characterize electronic transport of such a device. Finally, we characterize phosphorene channel doping and defects, which, at very high densities in the transport direction, enables transport inside the phosphorene bandgap. 展开更多
关键词 2D materials van der Waals hetenstucture GRAPHENE PHOSPHORANE GRAPHANE dftb Defects Fleld effect
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A new many-body potential with the second-moment approximation of tight-binding scheme for Hafnium 被引量:1
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作者 LIN DeYe WANG Yi +3 位作者 SHANG ShunLi LU ZhaoPing LIU ZiKui HUI XiDong 《Science China(Physics,Mechanics & Astronomy)》 SCIE EI CAS 2013年第11期2071-2080,共10页
In this work,we develop a new many-body potential for alpha-hafnium(α-Hf)based on the second moment approximation of tight-binding(TB-SMA)theory by introducing an additional Heaviside step function into the potential... In this work,we develop a new many-body potential for alpha-hafnium(α-Hf)based on the second moment approximation of tight-binding(TB-SMA)theory by introducing an additional Heaviside step function into the potential model and a new analytical scheme of density function.All the parameters of the new potential have been systematically evaluated by fitting to ground-state properties including cohesive energy,lattice constants,elastic constants,vacancy formation energy,structure stability and equation of state.By using the present model,the melting point,melt heat,thermal expansion coefficient,point defects,and low-index surface energies ofα-Hf were calculated through molecular dynamics simulations.Comparing with experiment observations from others,it is shown that these properties can be reproduced reasonably by the present model,some results being more consistent to the experimental data than those by previous suggested models.This indicates that this work is sutiable in TB-SMA potential for hexagonal close packed metals. 展开更多
关键词 many-body potentials second moment approximation of the tight-binding scheme molecular dynamics simulation lattice defects HAFNIUM
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Tight-binding models for ultracold atoms in optical lattices:general formulation and applications 被引量:1
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作者 Michele Modugno Julen Ibanez-Azpiroz Giulio Pettini 《Science China(Physics,Mechanics & Astronomy)》 SCIE EI CAS CSCD 2016年第6期1-23,共23页
Tight-binding models for ultracold atoms in optical lattices can be properly defined by using the concept of maximally localized Wannier functions for composite bands. The basic principles of this approach are reviewe... Tight-binding models for ultracold atoms in optical lattices can be properly defined by using the concept of maximally localized Wannier functions for composite bands. The basic principles of this approach are reviewed here, along with different applications to lattice potentials with two minima per unit cell, in one and two spatial dimensions. Two independent methods for computing the tight-binding coefficients—one ab initio, based on the maximally localized Wannier functions, the other through analytic expressions in terms of the energy spectrum—are considered. In the one dimensional case, where the tight-binding coefficients can be obtained by designing a specific gauge transformation, we consider both the case of quasi resonance between the two lowest bands, and that between s and p orbitals. In the latter case, the role of the Wannier functions in the derivation of an effective Dirac equation is also reviewed. Then, we consider the case of a two dimensional honeycomb potential, with particular emphasis on the Haldane model, its phase diagram, and the breakdown of the Peierls substitution. Tunable honeycomb lattices, characterized by movable Dirac points, are also considered. Finally, general considerations for dealing with the interaction terms are presented. 展开更多
关键词 ultracold atoms optical lattices tight-binding models Wannier functions effective Dirac equation honeycomb lattices
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基于改进ReaxFF力场的全氟己酮热分解机理研究
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作者 谷伟 彭章娥 《消防科学与技术》 CAS 北大核心 2020年第11期1482-1485,共4页
采用基于密度泛函的紧束缚模型(DFTB)和改进的反作用力场(ReaxFF)对全氟己酮的热分解机理进行反应分子动力学仿真研究,分析了热分解的初始反应路径、微观反应过程以及体系内气体的生成机理,探讨了温度对全氟己酮热分解的影响,建立了以... 采用基于密度泛函的紧束缚模型(DFTB)和改进的反作用力场(ReaxFF)对全氟己酮的热分解机理进行反应分子动力学仿真研究,分析了热分解的初始反应路径、微观反应过程以及体系内气体的生成机理,探讨了温度对全氟己酮热分解的影响,建立了以仿真数据为基础的一级动力学方程并对热分解过程进行一级动力学评估。结果表明,全氟己酮热分解的起始反应为:全氟己酮→全氟异戊烷+一氧化碳,全氟己酮热分解的主要产物为一氧化碳、四氟甲烷、六氟丙烯、全氟异丁烯、十氟丁烷、全氟异戊烷及大量活性基团。经一级动力学评估得到指前因子和表观活化能分别为5.0217×1014s-1和1771.96 kJ/mol。 展开更多
关键词 全氟己酮 REAXFF dftb 热分解机理
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