• 文献标题:   Ab-Initio Study of Transition Metal (Ni) Interaction with Zigzag Graphene Nanoribbons
  • 文献类型:   Article
  • 作  者:   JAISWAL NK, SRIVASTAVA P
  • 作者关键词:   graphene nanoribbon, binding energy, electronic band structure
  • 出版物名称:   JOURNAL OF COMPUTATIONAL THEORETICAL NANOSCIENCE
  • ISSN:   1546-1955 EI 1546-1963
  • 通讯作者地址:   ABV IIITM
  • 被引频次:   19
  • DOI:   10.1166/jctn.2012.2060
  • 出版年:   2012

▎ 摘  要

We have performed a systematic study to investigate how transition metal (TM) atoms affect the electronic properties of zigzag graphene nanoribbons (ZGNR). We considered the interaction of ZGNR and TM taking Ni as a terminating element as well as a substitutional dopant at single vacancy sites. Present calculations revealed that all the considered ribbons have ferromagnetic ground state. The calculated binding energy varies from -6.86 eV to -10.55 eV for Ni-termination and -4.07 eV to -10.35 eV for Ni-doping that shows a rather strong binding. The present calculations revealed that edge doped ribbons are energetically more favourable than the center doping. Ni-termination enhances the metallicity with a little distortion in the characteristics band structure of ZGNR whereas in Ni-doping, the characteristics band structure is lost and a dispersive band appears at Fermi level. The position of this dispersive band is independent of the ribbon width and thus equalizing the metallicity in ZGNR. Width independent metallicity is crucial at nano regime.