• 文献标题:   Configuration of transition-metal atoms on iridium-doped graphene
  • 文献类型:   Article
  • 作  者:   HAN Y, WAN JG, WAN XD, CHANG Y, LIU HS, GAO JF, WANG GH
  • 作者关键词:   configuration, graphene, transitionmetal atom, density of state, spin, angular momentum
  • 出版物名称:   JOURNAL OF PHYSICS BATOMIC MOLECULAR OPTICAL PHYSICS
  • ISSN:   0953-4075 EI 1361-6455
  • 通讯作者地址:  
  • 被引频次:   1
  • DOI:   10.1088/1361-6455/abd06e
  • 出版年:   2021

▎ 摘  要

Our theoretical calculation and analysis show that the configuration of transition-metal (TM) atoms on iridium-doped graphene depends on the number of the d-state valence electrons of the TM atoms. TM atoms with three or less d-state valence electrons prefer to form a horizontal configuration and destroy the original C-3v symmetry of the substrate. If there are more than three (but not five) d-state valence electrons in a TM atom, the TM atom selects the site just on the top of the iridium atoms and thus forms a vertical configuration, and the C-3v symmetry of the iridium-doped graphene remains. For TM atoms with five d-state valence electrons and a closed s shell, the TM atoms and the iridium-doped graphene prefer to form an inclined configuration. The configuration regularity of the iridium-doped graphene-adsorbing TM atoms is attributed to the unique spin and orbital angular momentum of the electron in the iridium-doped graphene and the unique selection rule of the charge transfer under spin polarization.