• 文献标题:   Transition metal and rare-earth metal atoms on single-layer graphene: Estimations of the charge transfer and adsorption energy
  • 文献类型:   Article
  • 作  者:   DAVYDOV SY
  • 作者关键词:  
  • 出版物名称:   PHYSICS OF THE SOLID STATE
  • ISSN:   1063-7834
  • 通讯作者地址:   Russian Acad Sci
  • 被引频次:   2
  • DOI:   10.1134/S1063783413070093
  • 出版年:   2013

▎ 摘  要

A Hamiltonian accounting for s- and d(f)-states of adatoms has been proposed to describe adsorption of atoms of d- and f-metals on single-sheet graphene. It has been shown that s-electrons mainly contribute to the charge transfer Delta n (a) between the adatom and graphene substrate. Analytical formulas proposed previously within the M-model of the graphene density of states are used for Delta n (a) calculations. To estimate the adsorption energy, a simple analytical expression is proposed. Calculations are performed for 3d-, 4d-, 5d-, and 4f-adatoms. The results of calculations are compared with the data obtained by other authors.