Diamond {111} Surface: Graphitization or Reconstruction?

ABSTRACTThe reconstruction of the diamond {1111} surface is re-examined by means of density functional theory based tight-binding molecular dynamics. Evidence is found for competition between a graphitizing tendency leading to an unreconstructed but relaxed 1 × 1 surface and a π-bonded chain-like 2 × 1 reconstruction. The implications of the possible co-existence of these two distinct surface phases for diamond growth are discussed.

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Molecular dynamics simulations of the amino acid-ZnO (10-10) interface: A comparison between density functional theory and density functional tight binding results

The Journal of Chemical Physics ◽

10.1063/1.4882280 ◽

2014 ◽

Vol 140 (23) ◽

pp. 234707 ◽

Cited By ~ 6

Author(s):

Svea große Holthaus ◽

Susan Köppen ◽

Thomas Frauenheim ◽

Lucio Colombi Ciacchi

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Amino Acid ◽

Molecular Dynamics Simulations ◽

Density Functional ◽

Tight Binding ◽

Functional Theory ◽

Dynamics Simulations

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Formation and structure of vacancy defects in silicon: Combined Metropolis Monte Carlo, tight-binding molecular dynamics, and density functional theory calculations

Physical Review B ◽

10.1103/physrevb.80.245209 ◽

2009 ◽

Vol 80 (24) ◽

Cited By ~ 7

Author(s):

Sangheon Lee ◽

Robert J. Bondi ◽

Gyeong S. Hwang

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Monte Carlo ◽

Density Functional ◽

Tight Binding ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Vacancy Defects ◽

Metropolis Monte Carlo

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Pair Interaction Energy Decomposition Analysis for Density Functional Theory and Density-Functional Tight-Binding with an Evaluation of Energy Fluctuations in Molecular Dynamics

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.7b12000 ◽

2018 ◽

Vol 122 (6) ◽

pp. 1781-1795 ◽

Cited By ~ 26

Author(s):

Dmitri G. Fedorov ◽

Kazuo Kitaura

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Interaction Energy ◽

Density Functional ◽

Tight Binding ◽

Decomposition Analysis ◽

Pair Interaction ◽

Energy Decomposition Analysis ◽

Energy Decomposition ◽

Functional Theory

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Density functional theory and tight-binding quantum chemical molecular dynamics calculations on Ce1–xCuxO2–δ catalyst and the adsorptions of CH3OH and CH3O on Ce1–xCuxO2–δ

Chemical Physics Letters ◽

10.1016/j.cplett.2003.12.008 ◽

2004 ◽

Vol 384 (1-3) ◽

pp. 30-34 ◽

Cited By ~ 16

Author(s):

Yi Luo ◽

Yuki Ito ◽

Huifeng Zhong ◽

Akira Endou ◽

Momoji Kubo ◽

...

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Quantum Chemical ◽

Density Functional ◽

Tight Binding ◽

Functional Theory ◽

Molecular Dynamics Calculations ◽

Quantum Chemical Molecular Dynamics

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Investigation of Corrosion Inhibitors Adsorption on Metals Using Density Functional Theory and Molecular Dynamics Simulation

Corrosion Inhibitors ◽

10.5772/intechopen.84126 ◽

2019 ◽

Cited By ~ 1

Author(s):

Ambrish Singh ◽

Kashif R. Ansari ◽

Mumtaz A. Quraishi ◽

Yuanhua Lin

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulation ◽

Density Functional ◽

Corrosion Inhibitors ◽

Dynamics Simulation ◽

Functional Theory

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Graphene adlayer growth between nonepitaxial graphene and Ni(111) substrate: a promising theoretical scheme

Physical Chemistry Chemical Physics ◽

10.1039/d0cp04667a ◽

2020 ◽

Author(s):

Lijuan Meng ◽

Jinlian Lu ◽

Yujie Bai ◽

Lili Liu ◽

Tang Jingyi ◽

...

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Chemical Vapor Deposition ◽

Molecular Dynamics Simulations ◽

Vapor Deposition ◽

Density Functional ◽

Chemical Vapor ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Dynamics Simulations

Understanding the fundamentals of chemical vapor deposition bilayer graphene growth is crucial for its synthesis. By employing density functional theory calculations and classical molecular dynamics simulations, we have investigated the...

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