• 文献标题:   Molecular-dynamic analysis of fast heating of a mercury film on graphene
  • 文献类型:   Article
  • 作  者:   GALASHEV AE
  • 作者关键词:  
  • 出版物名称:   HIGH TEMPERATURE
  • ISSN:   0018-151X EI 1608-3156
  • 通讯作者地址:   Russian Acad Sci
  • 被引频次:   0
  • DOI:   10.1134/S0018151X16050102
  • 出版年:   2016

▎ 摘  要

Stepwise heating of a mercury film on graphene with Stone-Wales defects and hydrogenated edges is studied by the molecular dynamics methods at 800 K. Transformation of the film into a drop and its detachment from graphene is observed at a temperature of similar to 700 K. The phonon spectra determined by horizontal and vertical atomic vibrations, the mobility coefficients of Hg atoms separated in directions, the density profile and radial distribution function of mercury, the angular distribution of nearest geometrical neighbors, the stress tensor of graphene, and the roughness of a graphene sheet are calculated.