• 文献标题:   Influence of the structural configuration on the stability and magnetism in multivacancy graphene systems
  • 文献类型:   Article
  • 作  者:   FACCIO R, MOMBRU AW
  • 作者关键词:   graphene, vacancie, stability, magnetism
  • 出版物名称:   COMPUTATIONAL MATERIALS SCIENCE
  • ISSN:   0927-0256 EI 1879-0801
  • 通讯作者地址:   Univ Republ
  • 被引频次:   8
  • DOI:   10.1016/j.commatsci.2014.10.035
  • 出版年:   2015

▎ 摘  要

This manuscript reports a comprehensive study of the stability and magnetism in graphene multivacancy systems, using Density Functional Theory (DFT) calculations, by means of the concept of the complementary figure, i.e. the sequence of carbon atoms removed to produce these defected graphene structures. We studied the role of the relative positions of the pentagonal rings that form after optimization in the resulting defected graphene structure, the occurrence of dangling bonds, their steric hindrance and the magnetic arrangements formed. The results here reported give an interesting approach to understand complex multivacancy graphene systems and contribute to this field by going further in the use of the complementary figure to characterize and predict the properties of such systems. (C) 2014 Elsevier B.V. All rights reserved.