• 文献标题:   Effect of hydrogen adsorption on the formation and annealing of Stone-Wales defects in graphene
  • 文献类型:   Article
  • 作  者:   PODLIVAEV AI, OPENOV LA
  • 作者关键词:  
  • 出版物名称:   PHYSICS OF THE SOLID STATE
  • ISSN:   1063-7834 EI 1090-6460
  • 通讯作者地址:   Natl Res Nucl Univ MEPhI
  • 被引频次:   4
  • DOI:   10.1134/S1063783415120276
  • 出版年:   2015

▎ 摘  要

The heights of energy barriers preventing the formation and annealing of Stone-Wales defects in graphene with a hydrogen atom adsorbed on the defect or in its immediate vicinity have been calculated using the atomistic computer simulation. It has been shown that, in the presence of hydrogen, both barriers are significantly lower than those in the absence of hydrogen. Based on the analysis of the potential energy surface, the frequency factors have been calculated for two different paths of the Stone-Wales transformation, and the temperature dependences of the corresponding annealing times of the defects have been found. The results obtained have been compared with the first-principles calculations and molecular dynamics data.