scholarly journals Chemical bond effects in classical site density functional theory of inhomogeneous molecular liquids

2020 ◽  
Vol 152 (4) ◽  
pp. 041101 ◽  
Author(s):  
Gennady N. Chuev ◽  
Marina V. Fedotova ◽  
Marat Valiev
Keyword(s):  
Density Functional Theory ◽  
Chemical Bond ◽  
Density Functional ◽  
Molecular Liquids ◽  
Functional Theory ◽  
Site Density

Bulk moduli of wurtzite, zinc-blende, and rocksalt phases of ZnO from chemical bond method and density functional theory

2008 ◽  
Vol 92 (10) ◽  
pp. 101917 ◽  
Author(s):  
Changzeng Fan ◽  
Qiang Wang ◽  
Lixiang Li ◽  
Suhong Zhang ◽  
Yan Zhu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Chemical Bond ◽  
Density Functional ◽  
Functional Theory ◽  
Zinc Blende ◽  
Bond Method

Renormalized site density functional theory for models of ion hydration

2021 ◽  
Vol 155 (6) ◽  
pp. 064501
Author(s):  
Gennady N. Chuev ◽  
Marina V. Fedotova ◽  
Marat Valiev
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Ion Hydration ◽  
Functional Theory ◽  
Site Density

First-Principles Study on Initial Oxidation of NiAl(110)

2007 ◽  
Vol 546-549 ◽  
pp. 1455-1460 ◽  
Author(s):  
Jun Min Hu ◽  
Jia Xiang Shang ◽  
Yue Zhang ◽  
Chun Gen Zhou ◽  
Hui Bin Xu
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Oxygen Atom ◽  
Chemical Bond ◽  
First Principles ◽  
Density Functional ◽  
Bridge Site ◽  
Initial Oxidation ◽  
Functional Theory ◽  
Oxidation Stage

The oxygen atom adsorption at Al-Al bridge, Ni-Ni bridge, Al top and Ni top site on the NiAl(110) surface by first-principles method within density functional theory has been studied in this paper. It has been found that the preferred adsorption position of the oxygen was at the Al-Al bridge site then the Ni-Ni bridge site. The charge transfer took place obviously between the O atom and the nearest Al atoms, but no charge transferred from the nearest Ni atoms to O atom. For the Al-Al (Ni-Ni) bridge adsorption site, the bond lengths of Al-O and Ni-O were about 1.741 Å (1.700Å) and 2.369Å (2.012Å), respectively, which means that the Al atom is easier to be oxidized than the Ni atom. It is revealed that the Al atom oxidized selectively and the chemical bond formed between the O ion and the nearest Al ions during the initial oxidation stage.

Energy analysis of the chemical bond in group IV and V complexes: A density functional theory study

2005 ◽  
Vol 101 (6) ◽  
pp. 869-877 ◽  
Author(s):  
O. Kh. Poleshchuk ◽  
E. L. Shevchenko ◽  
V. Branchadell ◽  
M. Lein ◽  
G. Frenking
Keyword(s):  
Density Functional Theory ◽  
Chemical Bond ◽  
Density Functional ◽  
Energy Analysis ◽  
Group Iv ◽  
Density Functional Theory Study ◽  
Functional Theory

Density functional theory of freezing for molecular liquids

1988 ◽  
Vol 88 (3) ◽  
pp. 2004-2014 ◽  
Author(s):  
S. J. Smithline ◽  
Steven W. Rick ◽  
A. D. J. Haymet
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Molecular Liquids ◽  
Functional Theory

Density functional theory modeling of C–Au chemical bond formation in gold implanted polyethylene

2017 ◽  
Vol 19 (42) ◽  
pp. 28897-28906 ◽  
Author(s):  
Andrej Antušek ◽  
Martin Blaško ◽  
Miroslav Urban ◽  
Pavol Noga ◽  
Danilo Kisić ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Ion Implantation ◽  
Chemical Bond ◽  
Density Functional ◽  
Bond Formation ◽  
Theoretical Chemistry ◽  
Functional Theory ◽  
Chemical Bond Formation ◽  
Gold Ion

We have studied processes of gold ion implantation in polyethylene (PE) by theoretical chemistry methods.

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