• 文献标题:   Electronic and magnetic properties of homonuclear and heteronuclear transition metal pairs in graphene
  • 文献类型:   Article
  • 作  者:   BHATT MD, KIM G
  • 作者关键词:   spin magnetic moment, graphene, transitionmetal atom, functionalization
  • 出版物名称:   APPLIED SURFACE SCIENCE
  • ISSN:   0169-4332 EI 1873-5584
  • 通讯作者地址:  
  • 被引频次:   3
  • DOI:   10.1016/j.apsusc.2021.150999 EA AUG 2021
  • 出版年:   2021

▎ 摘  要

We investigated the atomic and electronic structures of metal-functionalized graphene using density functional theory calculations. As dopants, Fe, Co, Ni, and Cu atoms were considered in the form of a single transition metal (TM) atom and a two-atom pair. Our results show that a single Co atom and a Co-Co pair are the most promising for graphene functionalization, compared with Fe, Ni, and Cu atoms. Among the heteronuclear pair structures, the Co-Ni pair is energetically favorable. The density of states analysis shows hybridization between the TM 3d and C or N 2p orbitals. The spin magnetic moments of the heteronuclear TM pairs may disappear or decrease, depending on which type of TM impurityis paired. As in metalloporphyrins, the structure has a lower formation energy when four nitrogen atoms are replaced as neighbors of the transition metal atom. The spin magnetic moment is found to be in the order Fe > Co > Ni > Cu, which correlates with the d-orbital filling of the metal atom. We believe that our work will shed light on the design of spintronic devices based on TM-functionalized graphene.