• 文献标题:   Resonance-theoretic calculation of the ground state spin density of the p pi-system of edge atoms on graphene nanodots and nanoribbons
  • 文献类型:   Article
  • 作  者:   DIAS JR
  • 作者关键词:  
  • 出版物名称:   CHEMICAL PHYSICS LETTERS
  • ISSN:   0009-2614
  • 通讯作者地址:   Univ Missouri
  • 被引频次:   21
  • DOI:   10.1016/j.cplett.2008.11.006
  • 出版年:   2008

▎ 摘  要

By the resonance-theoretic method zigzag graphene nanoribbons are predicted to have an antiferromagnetic ground state with a Mulliken spin density of 0.33 on the edge atoms and the armchair graphene nanoribbons are predicted to have a nonmagnetic ground state. Similar calculations predict that saw-tooth graphene nanoribbons have a weakly antiferromagnetic ground state with edge atoms having a Mulliken spin density of 0.16 on the edge atoms. (C) 2008 Elsevier B.V. All rights reserved.