• 文献标题:   Design of pi electron network in graphene using atomic Pt adsorbates
  • 文献类型:   Article
  • 作  者:   TAKAGI Y, OKADA S
  • 作者关键词:   interface, ab initio calculation, electronic structure
  • 出版物名称:   JOURNAL OF PHYSICS CHEMISTRY OF SOLIDS
  • ISSN:   0022-3697 EI 1879-2553
  • 通讯作者地址:   Univ Tsukuba
  • 被引频次:   0
  • DOI:   10.1016/j.jpcs.2012.01.023
  • 出版年:   2012

▎ 摘  要

Based on a first-principles total-energy calculation, we demonstrate the possibility of pi electron network design in graphene using atomic Pt adsorbate. The d state of the adsorbed Pt atoms hybridizes with the pi state of graphene, which effectively creates a boundary in the two-dimensional pi electron network in graphene. By adsorbing Pt atoms along the line parallel to the zigzag direction in graphene, we found that a characteristic flat dispersion band emerges at the zone boundary of the two-dimensional Brillouin zone. This flat dispersion band is partially filled by electrons, which induces a magnetic moment in this system of non-magnetic elements. (C) 2012 Elsevier Ltd. All rights reserved.