• 文献标题:   Energy characteristics of SiC(0001)-intercalated hydrogen-graphene system
  • 文献类型:   Article
  • 作  者:   DAVYDOV SY, LEBEDEV AA
  • 作者关键词:  
  • 出版物名称:   TECHNICAL PHYSICS LETTERS
  • ISSN:   1063-7850
  • 通讯作者地址:   Russian Acad Sci
  • 被引频次:   3
  • DOI:   10.1134/S1063785010090233
  • 出版年:   2010

▎ 摘  要

The properties of a SiC(0001)-H-C(graphene) system have been studied by considering a cluster comprising two C atoms of graphene, three Si atoms of the SiC substrate, and two or three channeled H atoms. Calculations of the electron structure and bond energies are performed using the Harrison bonding orbital method. The influence of channeled H atoms on the system energy are analyzed using two schemes. It is shown that the scheme (A -> B) involving two H atoms is energetically unfavorable, while the scheme (A -> C) with three H atoms provides a gain in the energy.