• 文献标题:   Possible causes for rippling in a multivacancy graphene system
  • 文献类型:   Article
  • 作  者:   MOMBRU D, FACCIO R, MOMBRU AW
  • 作者关键词:   density functional theory, graphene, multivacancie, rippling
  • 出版物名称:   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
  • ISSN:   0020-7608 EI 1097-461X
  • 通讯作者地址:   Univ Republica
  • 被引频次:   4
  • DOI:   10.1002/qua.25529
  • 出版年:   2018

▎ 摘  要

The occurrence of ripples in an eight-atom vacancy graphene system was analyzed through first principles calculations based on density functional theory. The study focuses on the conditions that should be considered in order that ripples could occur in the single layer defected graphene. The vacancies concentration, especially the pentagonal figures formed after relaxation of the vacant system, and the distances between neighbor pentagons, are found to be key aspects for rippling occurrence, with no charge distribution consequence. Two different configurations of rippling have been found where the position of the pentagonal figures is discussed as the driving force for any of them to occur.