electronicstructure相关论文
Correlating the electronic structure of perovskite La1-xSrxCoO3 with activity for the oxygen evoluti
Perovskite LaCoO3 is being increasingly explored as an effective low-cost electrocatalyst for the oxygen evolution react......
In this review,the history and outlook of gas-phase CO2 activation using single electrons,metal atoms,clusters (mainly m......
Chemical doping is verified to be a promising strategy to regulate local electron distribution and further promote the p......
Despite their rich information content,electronic structure data amassed at high volumes in ab initio molecular dynamics......
Alkali-metal(Li,Na,and K)-adsorbed MoSi2N4 monolayer:an investigation of its outstanding electronic,
Single-layer MoSi2N4,a high-quality two-dimensional material,has recently been fabricated by chemical vapor deposition.M......
Electronic structure and spin-orbit coupling in ternary transition metal chalcogenides Cu2TlX2(X=Se,
Ternary transition metal chalcogenides provide a rich platform to search and study intriguing electronic properties.Us-i......
贵金属广泛用于多相催化研究,对于诸多具有重要科学意义和工业应用价值的化学反应展现出优异的催化活性和选择性.引入轻合金元素(......
Enabling highly efficient and broadband electromagnetic wave absorption by tuning impedance match in
The advance in communication technology has triggered worldwide concern on electromagnetic wave pollution. To cope with ......
Recent development in electronic structure tuning of graphitic carbon nitride for highly efficient p
The utilization of solar energy to drive energy conversion and simultaneously realize pollutant degradation via pho-toca......
First-principles study of structural and opto-electronic characteristics of ultra-thin amorphous car
Most amorphous carbon (a-C) applications require films with ultra-thin thicknesses;however,the electronic structure and ......
Electrocatalytic CO2 reduction reaction(CO2RR) converts CO2 into valuable chemical fuels,which can effectively alleviate......
纳米金团簇作为桥梁连接了金纳米粒子和单个金原子,对于揭示表面等离子激元共振和金属键的来源具有重要意义.有机配体保护的纳米金......
基于密度泛函理论(DFT)的投影缀加平面波(PAW)赝势第一性原理,探究了横截面为3×5、3×7、3×9、3X11、3×13和3×15原子层的铁纳......
In(relativistic)electronic struc-ture methods,the quaternion matrix eigenvalue problem and the linear response(Bethe-Sal......
Revealing the effect of anion-tuning in bimetallic chalcogenides on electrocatalytic overall water s
Enhancing electrocatalytic water splitting performance by modulating the intrinsic electronic structure is of great impo......
Electronic structures,which play a key role in determining electrical and optical properties of π-conjugated organic ma......
The sluggish four-electron transfer of the oxygen evolution reaction(OER)limits the performance of water electrolyzers.H......
Electronic and optical properties of 3N-doped graphdiyne/MoS2 heterostructures tuned by biaxial stra
The construction of van der Waals (vdW) heterostructures by stacking different two-dimensional layered materials have be......
We investigate the electronic structure and magnetic properties of layered compound Sr3Fe2O5 based on first-principles c......
A mixed-valent high spin(μ-hydroxo)dicobalt(Ⅱ/Ⅲ)complex and its end-on type dioxygen adduct:synthesi
A mixed-valent high spin(μ-hydroxo)dicobalt(Ⅱ/Ⅲ)complex bearing N,N\'-bis(5-tertbutylsalicylidene)-1,2-diaminobenze......
...
First-Principle Investigation of the Structural Stability and Electronic Property of Precipitates on
...
First-principles Investigation of the Structural, Electronic and Elastic Properties of Al2Ca and Al4
...
...
Divalent IIA metals such as Be, Mg, Ca, Sr, Ba and transition IIB metals such as Zn, Cd were investigated as possiblen-t......
The crystal structure, band structure, density of states, Mulliken charge, bond population and optical properties for Li......
Electronic Structure and Transport Coefficients of the Thermoelectric Materials Bi2Te3 from First-pr
...
The electronic structure and the magnetic properties of Fe2Si bulk have been calculated by the first-principle density f......
First-principles calculations have been carried out to investigate the effects of alloying elements (Zn, Li, Y and Sc) o......
Electronic, Thermal Expanding, and Optical Absorption Properties of Transition Metal Dichalcogenides
A comprehensive investigation was made on the electronic structure, thermal expansion coefficient and light absorption s......
Doping of boron,nitrogen,aluminum and titanium in the SiC(310)twin boundary was investigated,and the first-principle cal......
The Ag-Li codoped ZnO (Ag-Li∶ZnO) films were fabricated using the sol-gel method in order to investigate the effects of......
Modeling Charge Recombination in Dye-Sensitized Solar Cells using First-Principles Electron Dynamics
We have performed real-time excited state simulations of electron injection and charge recombination at dye/semiconducto......
Laboratory-based real and reciprocal space imaging of the electronic structure of few layer graphene
We present dark field Photoelectron Emission Microscopy and energy filtered electron emission spectromicroscopy with hig......
Controlling the Space Distributionof Composition and Electronic Structure of Two Dimensional Layered
Two-dimensional layered semiconductors such as MoS2 and WSe2 have attracted considerable interest in recent times as sem......
The equilibrium lattice parameter, electronic structure, bulk modulus, Debye-temperature, heat capacity and Gibbs energy......
Theoretical study on the electronic structures,magnetic properties and corrosion-resistant ability o
The growth behavior,electronic structures and magnetic properties for NinAl(1-8,12)clusters were investigated detailedly......
Driving Performance of Organic Light-emitting Diodes with the Carrier Ohmic-contact Layers of Both M
This carrier-injecting probability in organic light-emitting diodes (OLEDs) is strongly influenced by both the injection......
The geometries and electronic structures of the hydrogenated diamond(100)surface with exposure to ac
Diamond films would exhibit a high surface conductivity after exposure to hydrogen plasma,which is firstly discovered by......
Using the density functional theory implemented with the GGA-PBE method theoretical study on the electronic structure pr......
The exact mechanism of intrinsic ferromagnetism in undoped ZnO nanowire is still controversial.Different hypotheses incl......
The structuraland electric properties of GaN nanoribbons (GaNNRs) with both zigzag edge (ZGaNNRs) and armchairedge (AGaN......
Since the first reported in 2004,1 graphene has attracted significant attention due to its unique properties,including o......
There are four stable type phosphorous monolayer sheet (α-P,β-P,γ-P and δ-P) predicted by theory study [Phys.Rev.Let......
Electronic structure, lattice dynamics and thermoelectric properties of PbTe from first-principles c
In this paper the electronic structure and the lattice dynamics of PbTe were investigated by using the density functiona......
The structural stabilities and electronic properties of orthorhombic and rhombohedral LaGaO3: a firs
...
Density Functional Theory Study of High-Pressure Effect on Crystalline 4,4’,6,6’-tetra(azido)hydrazo
Periodic DFT calculations are performed to study the hydrostatic compression effects on the structure,electronic and the......
Mechanism of Benzene Hydroxylation by High-Valent Bare Feiv=O2+:Explicit Electronic Structure Analys
The conversion of benzene to phenol by high-valent bare FeO2+ was explored using density functional theory method compre......
A number of researches showed that one-dimensional(1D)nanostructures,such as nanoribbons and nanotubes,can be created wi......
