• 文献标题:   Charge distribution in graphene from quantum calculation
  • 文献类型:   Article
  • 作  者:   LIANG ZF, MA SL, XUE HT, DING F, LIU JL, TANG FL
  • 作者关键词:   graphene, charge distribution, geometry
  • 出版物名称:   CHINESE PHYSICS B
  • ISSN:   1674-1056 EI 1741-4199
  • 通讯作者地址:   Lanzhou Univ Technol
  • 被引频次:   1
  • DOI:   10.1088/1674-1056/27/1/016801
  • 出版年:   2018

▎ 摘  要

The local charge distributions of different shape graphene sheets are investigated by using the quantum calculations. It is found that the charge distribution on carbon atom is not uniform, strongly depending on its position in the graphene and its local atomic environment condition. The symmetrical characteristic and geometrical structures of graphene also have an important influence on the charge distribution. The charges of atom at the graphene edge are strongly related to their surrounding bonds. It is found that the charges of double-bonded atom at the zigzag edge are closely related to the bond angle, but the charges of double-bonded atom at the armchair edge are mainly influenced by the area of triangle. The charges of triple-bonded atom at the edge are mainly affected by the standard deviation of the length of the associated triple bonds.