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  • 文献标题:   The magnetic and half-metal properties of iron clusters adsorbed on armchair graphene nanoribbon
  • 文献类型:   Article
  • 作　　者:   WANG DH, YANG Z, XU LC, LIU XG, LIU RP, LI XY
  • 作者关键词:   armchair graphene nanoribbon, density functional theory, halfmetal, semiconductor
  • 出版物名称:   COMPUTATIONAL THEORETICAL CHEMISTRY
  • ISSN:   2210-271X EI 1872-7999
  • 通讯作者地址:   Taiyuan Univ Technol
  • 被引频次:   8
  • DOI:   10.1016/j.comptc.2015.03.019
  • 出版年:   2015

▎ 摘　　要

Using density functional theory, the structural stabilities, electronic and magnetic properties of Fen (n = 1-4) cluster adsorbed on armchair graphene nanoribbon (AGNR), Fe-n/AGNR, are systematically investigated. We found that the Fen/AGNR systems have high stabilities and large magnetic moments. For different-sized Fen, Fen/AGNR can be half-metal with 100% spin polarization (n = 1-3) or semiconductor (n = 4). These excellent electronic and magnetic properties show that Fen/AGNR systems can serve as possible candidates for designing new nanodevices with different functions. (C) 2015 Elsevier B.V. All rights reserved.