Detection of hydrogen using graphene

被引：31

作者：

Ehemann, Robert C. ^{[1
]}

Krstic, Predrag S. ^{[2
,3
]}

Dadras, Jonny ^{[3
]}

Kent, Paul R. C. ^{[4
]}

Jakowski, Jacek ^{[5
]}

机构：

[1] Middle Tennessee State Univ, Dept Phys & Astron, Murfreesboro, TN 37130 USA

[2] Oak Ridge Natl Lab, Div Phys, Oak Ridge, TN 37831 USA

[3] Univ Tennessee, Dept Phys & Astron, Knoxville, TN 37996 USA

[4] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA

[5] Univ Tennessee, Natl Inst Computat Sci, Oak Ridge, TN 37831 USA

来源：

NANOSCALE RESEARCH LETTERS | 2012年 / 7卷

关键词：

Graphene; DFTB; Hydrogen detection; HOMO-LUMO gap; Molecular dynamics; MOLECULAR-DYNAMICS SIMULATION; TIGHT-BINDING; DFTB METHOD; POTENTIALS; ENERGIES;

D O I：

10.1186/1556-276X-7-198

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

Irradiation dynamics of a single graphene sheet bombarded by hydrogen atoms is studied in the incident energy range of 0.1 to 200 eV. Results for reflection, transmission, and adsorption probabilities, as well as effects of a single adsorbed atom to the electronic properties of graphene, are obtained by the quantum-classical Monte Carlo molecular dynamics within a self-consistent-charge-density functional tight binding formalism We compare these results with those, distinctly different, obtained by the classical molecular dynamics. PACS: 61.80.Az, 61.48.Gh, 61.80.Jh, 34.50.Dy.

引用

页码：1 / 14

页数：14

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