• 文献标题:   Quenching of magnetism in hexagonal graphene nanoflakes by non-local electron correlation
  • 文献类型:   Article
  • 作  者:   HAJGATO B, DELEUZE MS
  • 作者关键词:  
  • 出版物名称:   CHEMICAL PHYSICS LETTERS
  • ISSN:   0009-2614 EI 1873-4448
  • 通讯作者地址:   Hasselt Univ
  • 被引频次:   17
  • DOI:   10.1016/j.cplett.2012.10.015
  • 出版年:   2012

▎ 摘  要

Non-local MP2-like electron correlation in DFT calculations employing the double hybrid dispersion corrected B2PLYD functional is found to systematically quench anti-ferromagnetism in a variety of hexagonal graphene nanoflakes. The scaling in size of the associated spin contamination demonstrates further the artefactual character of any spin-polarization of electron densities in singlet electronic states. (C) 2012 Elsevier B.V. All rights reserved.