Densityfunctionaltheory相关论文
Energy density functional analysis of the fission properties of 240Pu:The effect of pairing correlat
We have calculated the potential energy surfaces for 240pu up to the scission point using the density func-tional theory......
Microscopic study of higher-order deformation effects on the ground states of superheavy nuclei arou
We investigate the effects of higher-order deformations βλ (λ =4,6,8,and 10) on the ground state prop-erties of super......
利用非平衡格林函数和密度泛函理论,研究不同类型γ-石墨炔分子磁隧道结(MMTJ)自旋极化输运特性的影响.磁隧道结以铁磁性的锯齿形......
Effect of rare earth on physical properties of Na0.5Bi0.5TiO3 system:A density functional theory inv
Na0.5(Bi3/4RE1/4)0.5TiO3 (RENBT,RE =Nd,Gd,Dy,and Ho) compounds were investigated in the framework of first-principles ca......
Marcasite (FeS2) is widespread in nature,its oxidation plays a vital role in acid mine drainage,mineral resource recover......
The parent and radical-modified chitin units are computationally studied and the parent chitin unit possesses closed-she......
Two different emission enhancement of trans-stilbene crystal under high pressure:Different evolution
Mechanoresponsive luminescent (MRL) materials have drawn extensive concern due to their potential applications in mechan......
The thermodynamic properties of MgCaSi and its mother phase Ca2Si are comparatively investigated from ab initio calculat......
In spite of the impending flattening of Moore\'s law,the complexity and size of the systems we are interested in keep ......
直接甲醇燃料电池(DMFC)可以将甲醇的化学能转化为电能.甲醇在室温下是一种液体,很容易运输和低风险储存.在常用燃料中,甲醇热值较......
Activity Origins of Graphdiyne Based Bifunctional Atom Catalysts for Hydrogen Evolution and Water Ox
Graphdiyne(GDY)based atom catalysts(Acs)show extraordinary electrocatalytic activities towards hydrogen evolution reacti......
Pyrolysis is an efficient and economical method for the utilization of waste rubber,but the high sulfur content limits i......
Reduction of Dimerization Tendency Due to the Decrease in Hybridization Index by Inclusion of 4s and
Owing to the unique structural,electronic,and physico-chemical properties,molybdenum clusters are expected to play an im......
KSSOLV-GPU:an Efficient GPU-Enabled MATLAB Toolbox for Solving the Kohn-Sham Equations within Densit
KSSOLV(Kohn-Sham Solver)is a MATLAB(Matrix Laboratory)tool-box for solving the Kohn-Sham den-sity functional theory(KS-D......
Constrained Density Functional Theory Plus the Hubbard U Correction Approach for the Electronic Pola
The formation and migration of polarons have important influences on physical and chemical properties of transition meta......
Owing to the high carrier mobility,two-dimensional (2D) gallium antimonite (GaSb) is a promising channel material for fi......
In order to reduce the greenhouse effect caused by the rapid increase of CO2 concentration in the atmosphere,it is neces......
石墨烯材料由于比表面积大、导电性能好,被作为正极材料与多孔炭材料一起用于锂离子电容器.石墨烯材料在制备和使用过程中易发生片......
Dual-atom active sites embedded in two-dimensional C2N for efficient CO2 electroreduction:A computat
Double-atom catalysts (DACs) have emerged as an enhanced platform of single-atom catalyst for promot-ing electrocatalyti......
结合密度泛函理论框架内的周期性平板模型,运用第一性原理计算方法研究了CO2在δ-Pu(100)表面的吸附行为.结果 表明,CO2分子以C端......
Ab-initio calculations of bandgap tuning of In1-xGaxY (Y =N,P)alloys for optoelectronic applications
The Ⅲ-Ⅴ alloys and doping to tune the bandgap for solar cells and other optoelectronic devices has remained a hot topi......
氢气活化在过渡金属氧化物催化的加氢反应中起到至关重要的作用.二氧化铈(CeO2)表面上氢气如何活化是乙炔加氢反应中的重要科学问......
To explore the rotational excitation of deformed halo nuclei,the angular momentum projection (AMP)has been implemented i......
基于密度泛函理论,本文研究了氢钝化锯齿形边缘三角形石墨烯纳米片的电子结构和磁学性质,这种石墨烯纳米结构的基态表现出强烈的磁......
燃料电池的阴极反应的反应动力学速率非常慢,限制了燃料电池技术的发展.因此,寻找低成本、高活性的氧还原催化剂具有重要的意义.多......
Aberration-corrected scanning transmission electron microscopy has been used to study a novel metastable phase,designate......
Full-spectrum responsive photocatalytic activity via non-noble metal Bi decorated mulberry-like BiVO
Due to its appropriate bandgap(～2.4 eV)and efficient light absorption,bismuth vanadate(BiVO4)shows promising photocatalys......
There are numerous studies on nitrogen-rich heterocycles explosive design and synthesis due to their good detonation act......
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Theoretical design and experimental synthesis of counter electrode for dye-sensitized solar cells: A
For some specific catalytic reaction,how to construct active sites on two dimensional materials is of great scientific s......
Fast pyrolysis of biomass will produce various furan derivatives,among which 5-hydroxymethyl furfural (5-HMF) and furfur......
The catalytic fast pyrolysis of cellulose impregnated with phosphoric acid (H3PO4) offers a promising method for the sel......
Theoretical insights into interfacial and electronic structures of NiOx /SrTiO3 photocatalyst for ov
SrTiO3 is a promising candidate photocatalyst for overall water splitting. Loading suitable cocatalysts, such as NiO x ,......
The effect of phosphate additive on the positive electrolyte stability of vanadium redox flow batter
The electrolyte is one of the most important components of vanadium redox flow battery (VRFB), and its stability and sol......
Since the seminal work by Kojima et al.in 2009,solar cells based on hybrid organic-inorganic perovskites have attracted ......
Pseudohalide induced tunable electronic and excitonic properties in two-dimensional single-layer per
Two-dimensional (2D) layered organic-inorganic hybrid perovskites have attracted much more attention for some applicatio......
CO2 hydrogenation to methanol on small size Pdx clusters (x=7,9 and 13) has been studied using density functional theory......
First-principles investigation of β-Ge3N4 loaded with RuO2 cocatalyst for photocatalytic overall wat
β-Ge3N4 loaded with nanoparticulate RuO2 as a cocatalyst is the first successful non-oxide photocatalyst for overall wa......
Effect of Cr Doping on the Surface Characteristics of Ni Metal Studied with First-Principles Calcula
The influence of Cr doping on the surface characteristics of Ni metal,including the surface energy,work function,adsorpt......
Density functional theory calculations were carried out to explore the potential energy surface (PES) associated with th......
Tunable Electronic and Magnetic Properties from Structure Phase Transition of Layered Vanadium Disel
The atomic geometry,structure stability,electronic and magnetic properties of VSe2 were systematically investigated base......
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First-Principles Study of the High-Temperature Behaviors of the Willemite-Ⅱ and Post-Phenacite Phase
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Pressure Effect on Elastic and Lattice Dynamic Properties of Beryllium Selenide from First Principle
The lattice dynamic,elastic,and thermodynamic properties of BeSe were investigated with first principles calculations.Th......
Doping of boron,nitrogen,aluminum and titanium in the SiC(310)twin boundary was investigated,and the first-principle cal......
Experimental and theoretical study of solvent effects on the photolysis of decabromodiphenyl ether (
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Unusual electron density accumulation in an intermolecular non-bonding region:role of metal substrat
Atomic Force Microscopy(AFM)has been widely used in various research fields since its invention in 1980s.The state-of-th......
Sizeable electrostatic potential variations have been observed in Kelvin Probe Force Microscopy maps recorded above few ......
Predict optical properties of liquid crystal molecule system by molecular dynamics simulation and de
The optical properties of liquid crystal molecule system have been investigated by molecular dynamics (MD) simulation an......
