• 文献标题:   Electronic and magnetic properties of Ti and Fe on graphene
  • 文献类型:   Article
  • 作  者:   ZANELLA I, FAGAN SB, MOTA R, FAZZIO A
  • 作者关键词:  
  • 出版物名称:   JOURNAL OF PHYSICAL CHEMISTRY C
  • ISSN:   1932-7447
  • 通讯作者地址:   Ctr Univ Franciscano
  • 被引频次:   74
  • DOI:   10.1021/jp711691r
  • 出版年:   2008

▎ 摘  要

The structural, electronic and magnetic properties of Fe and Ti atomic wires and the complete covering when adsorbed on graphene are presented through ab initio calculations based on density functional theory. The most stable configurations are investigated for Fe and Ti in different concentrations adsorbed on the graphene surface, and the corresponding binding energies are calculated. The results show a tendency of the Ti atoms to cover uniformly the graphene surface, whereas the Fe atoms form clusters. The adsorption of the transition metal on the graphene surface changes significantly the electronic density of states near the graphene Fermi region. In all arrangements studied, a charge transfer is observed from the adsorbed species to the graphene surface due to the high hybridizations between the systems.