• 文献标题:   Detection of hydrogen using graphene
  • 文献类型:   Article
  • 作  者:   EHEMANN RC, KRSTIC PS, DADRAS J, KENT PRC, JAKOWSKI J
  • 作者关键词:   graphene, dftb, hydrogen detection, homolumo gap, molecular dynamic
  • 出版物名称:   NANOSCALE RESEARCH LETTERS
  • ISSN:   1931-7573 EI 1556-276X
  • 通讯作者地址:   Middle Tennessee State Univ
  • 被引频次:   24
  • DOI:   10.1186/1556-276X-7-198
  • 出版年:   2012

▎ 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.