• 文献标题:   Magnetic Moment Enhancement for Mn-7 Cluster on Graphene
  • 文献类型:   Article
  • 作  者:   LIU XJ, WANG CZ, LIN HQ, HO KM
  • 作者关键词:  
  • 出版物名称:   JOURNAL OF PHYSICAL CHEMISTRY C
  • ISSN:   1932-7447 EI 1932-7455
  • 通讯作者地址:   Iowa State Univ
  • 被引频次:   5
  • DOI:   10.1021/jp504329c
  • 出版年:   2014

▎ 摘  要

Mn-7 cluster on graphene with different structural motifs and magnetic orders are investigated systematically by first-principles calculations. The calculations show that Mn-7 on graphene prefers a two-layer motif and exhibits a ferrimagnetic coupling. The magnetic moment of the Mn-7 cluster increases from 5.0 mu(B) at its freestanding state to about 6.0 mu(B) upon adsorption on graphene. Mn-7 cluster also induces about 0.3 mu(B) of magnetic moment in the graphene layer, leading to an overall enhancement of 1.3 mu(B) magnetic moment for Mn-7 on graphene. Detail electron transfer and bonding analysis have been carried out to investigate the origin of the magnetic enhancement.