• 文献标题:   Quantum-chemical calculations on the stability and mobility of vacancies in graphene
  • 文献类型:   Article
  • 作  者:   KUZUBOV AA, ANAN EVA YE, FEDOROV AS, TOMILIN FN, KRASNOV PO
  • 作者关键词:   graphene, defect, quantumchemical simulation, deformation
  • 出版物名称:   RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A
  • ISSN:   0036-0244 EI 1531-863X
  • 通讯作者地址:   Siberian Fed Univ
  • 被引频次:   2
  • DOI:   10.1134/S0036024412070126
  • 出版年:   2012

▎ 摘  要

Thermodynamic stabilities of mono- and bivacancies in graphene for deformed and nondeformed lattices are estimated by means of quantum-chemical calculations. Monovacancy hopping constants are evaluated in dependence on the applied uniaxial deformations.