• 文献标题:   DFT study of the electronic structure and magnetism of defective graphene decorated with hydrogen-adatom
  • 文献类型:   Article
  • 作  者:   ZHOU QX, YONG YL, JU WW, SU XY, LI XH
  • 作者关键词:  
  • 出版物名称:   PHYSICA ELOWDIMENSIONAL SYSTEMS NANOSTRUCTURES
  • ISSN:   1386-9477 EI 1873-1759
  • 通讯作者地址:   Henan Univ Sci Technol
  • 被引频次:   2
  • DOI:   10.1016/j.physe.2017.04.009
  • 出版年:   2017

▎ 摘  要

We studied the electronic structure and magnetism in graphene induced by vacancy-defect and hydrogen pairing adatoms using density functional theory (DFT). The results indicated that the decorating of H-adatoms brought half-metallicity behaviors in graphene, which depended on the configurations with the different number of carbon atoms between the adsorption sites of H-adatoms. When the number is odd, the systems exhibited half-metallic. Furthermore, the PDOS results suggested that the electronic and magnetic properties of graphene were mainly controlled by the C atoms around the vacancy-defect. These results provide useful information to understand the modifying of the electronic structures in hydrogenated graphene.