• 文献标题:   Density functional study on hydrogenation and non-hydrogenation graphene nanoribbon
  • 文献类型:   Article
  • 作  者:   YUAN JM, MAO YL
  • 作者关键词:   graphene nanoribbon, bonding mechanism, electronic structure, spin distribution
  • 出版物名称:   ACTA PHYSICA SINICA
  • ISSN:   1000-3290
  • 通讯作者地址:   Xiangtan Univ
  • 被引频次:   4
  • DOI:  
  • 出版年:   2011

▎ 摘  要

Based on density functional theory and first-principles method, we investigate the structure and the electronic property of graphene nanoribbion with width N = 8 and with or without hydrogen saturation on their edge. Our results show that the carbon atoms on the edge of armchair graphene nanoribbon without the hydrogen saturation are bonded together by triple bonding, which is stronger and more sensitive than that in the case of hydrogen saturation. This type of graphene nanoribbon can serve as a kind of basic material for nano-sensor. Our band structure calculations indicate that both armchair and zigzag nanoribbions are of semiconductor possessing an energy gap. Furthermore, the energy gap of nanoribbon without hydrogen saturation is larger than that with hydrogen saturation, which implies that hydrogen saturation has distinct decoration to the property of the nanoribbon. By the calculation of the paramagnetism, ferromagnetism and anti-ferromagnetism states of the zigzag graphene nanoribbon, we find that anti-ferromagnetism state is the most stable among them, and its magnetism on the edge is strongest, which is suitable for the application in spinelectronics.