scholarly journals Role of vacancies in the structural stability ofα−TiO: A first-principles study based on density-functional calculations

2005 ◽  
Vol 72 (5) ◽  
Author(s):  
Jesús Graciani ◽  
Antonio Márquez ◽  
Javier Fdez. Sanz
Keyword(s):  
Structural Stability ◽  
First Principles ◽  
Density Functional Calculations ◽  
Density Functional ◽  
First Principles Study

Thermoelectric properties of fullerene-based junctions: a first-principles study

2016 ◽  
Vol 18 (40) ◽  
pp. 28117-28124 ◽  
Author(s):  
Rui-Ning Wang ◽  
Guo-Yi Dong ◽  
Shu-Fang Wang ◽  
Guang-Sheng Fu ◽  
Jiang-Long Wang
Keyword(s):  
Thermoelectric Properties ◽  
Green's Function ◽  
First Principles ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Transport Mechanisms ◽  
Thermoelectric Transport ◽  
First Principles Study ◽  
Non Equilibrium Green’S Function ◽  
Non Equilibrium

This study is built on density functional calculations in combination with the non-equilibrium Green's function, and we probe the thermoelectric transport mechanisms through C60molecules anchored to Al nano-electrodes in three different ways, such as, the planar, pyramidal, and asymmetric surfaces.

First Principles Study of Al(100) Twisted Interfaces

2007 ◽  
Vol 129 ◽  
pp. 131-136 ◽  
Author(s):  
Robert Sot ◽  
Jacek Piechota
Keyword(s):  
Molecular Dynamics ◽  
Grain Growth ◽  
First Principles ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Interface Energy ◽  
Orientation Dependence ◽  
Atomic Structures ◽  
First Principles Study

First principles density functional calculations have been performed for a number of Al(100) twisted interfaces with the purpose to investigate the most stable atomic structures. Orientation dependence of interface energy normalized to bulk is established and discussed. The obtained results can be used to model grain growth in molecular dynamics studies.

First Principles Study of Metal-Encapsulated Silicene-Like Nanotubes

2011 ◽  
Vol 320 ◽  
pp. 421-426
Author(s):  
Chuan Hui Zhang ◽  
Qiong Ran ◽  
Jiang Shen
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Structural Stability ◽  
First Principles ◽  
Density Functional ◽  
Population Analysis ◽  
Magnetic Moments ◽  
Functional Theory ◽  
First Principles Study

We systematically investigated the structural stability and electronic properties of silicene-like nanotubes by potassium atoms encapsulated using density functional theory. The calculations show that all the structures of KnSi8(n+1) (n=2-12) nanowires are stable, the structural stable is proportional to the lengths of the nanowires. Electronic population analysis shows that K atoms gain electrons and Si atoms lose electrons as a whole, some electrons transferred from Si to K atoms. Because the peaks of d levels in DOS are contribution from the 3d hybridization levels of K and Si atoms, the magnetic moments derived from the orbitals hybridization. Maybe these kinds of nanowires will play an important role in spintronics and nanoelectronics.

Adsorption of the Gas Molecules (NH3, C2H6O, C3H6O, CO, H2S) on noble metal (Ag, Au, Pt, Pd, Ru)–Doped MoSe2 Monolayer: A First-Principles Study

2021 ◽  
Author(s):  
Lanjuan Zhou ◽  
Sujing Yu ◽  
Yan Yang ◽  
Qi Li ◽  
Tingting Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Noble Metal ◽  
First Principles ◽  
Density Functional ◽  
Noble Metals ◽  
Gas Sensing ◽  
Functional Theory ◽  
First Principles Study ◽  
Gas Molecules ◽  
Sensing Performance

In this paper, the effects of five noble metals (Au, Pt, Pd, Ag, Ru) doped MoSe2 on improving gas sensing performance were predicted through density functional theory (DFT) based on...

Geometric, electronic properties of Au$_l$Pt$_m$ ($l$+$m$$\leqslant$10) clusters: A first-principles study

2021 ◽  
Author(s):  
Wei-Feng Xie ◽  
Hao-Ran Zhu ◽  
Shi-Hao Wei
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Inverse Design ◽  
Functional Theory ◽  
First Principles Study

The structural evolutions and electronic properties of Au$_l$Pt$_m$ ($l$+$m$$\leqslant$10) clusters are investigated by using the first$-$principles methods based on density functional theory (DFT). We use Inverse design of materials by...

Oxygen-evolution reactions (OER) on transition-metal-doped Fe3Co(PO4)4 iron-phosphate surfaces: a first-principles study

2021 ◽  
Author(s):  
Yogeshwaran Krishnan ◽  
Sateesh Bandaru ◽  
Niall J. English
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Oxygen Evolution ◽  
First Principles ◽  
Density Functional ◽  
Iron Phosphate ◽  
Functional Theory ◽  
First Principles Study ◽  
Metal Doped ◽  
Catalyst Surfaces

A series of transition-metal-doped Fe1−xMxCo(PO4)4(010) and Fe3Co1−xMx(PO4)4(010) electro-catalyst surfaces (with M = Mn, Os, Ru, Rh and Ir) have been modelled via density-functional theory (DFT) to gauge their oxygen-evolution reactions (OER).

Effect of dispersion on surface interactions of cobalt(ii) octaethylporphyrin monolayer on Au(111) and HOPG(0001) substrates: a comparative first principles study

2014 ◽  
Vol 16 (27) ◽  
pp. 14096-14107 ◽  
Author(s):  
Bhaskar Chilukuri ◽  
Ursula Mazur ◽  
K. W. Hipps
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Surface Interactions ◽  
Dispersion Interactions ◽  
Functional Theory ◽  
First Principles Study ◽  
Conductive Surfaces

Implication of dispersion interactions on geometric, adsorption and electronic properties of porphyrin monolayer on conductive surfaces using density functional theory.

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