• 文献标题:   Adsorption of NH2 on Graphene in the Presence of Defects and Adsorbates
  • 文献类型:   Article
  • 作  者:   JUNKERMEIER CE, SOLENOV D, REINECKE TL
  • 作者关键词:  
  • 出版物名称:   JOURNAL OF PHYSICAL CHEMISTRY C
  • ISSN:   1932-7447
  • 通讯作者地址:   USN
  • 被引频次:   25
  • DOI:   10.1021/jp309419x
  • 出版年:   2013

▎ 摘  要

Amine, NH2, is of interest as a linker between organic molecules and graphene in novel biotechnologies. We used ab initio electronic structure calculations to study NH2 adsorption on graphene in the presence of surface defects and other adsorbates, including N, B, F, H, and OH. Amine is found to form a semi-ionic bond of 0.778 eV on pristine graphene. Its binding is found to be modified near other defects, and the adsorption energy is dependent on the neighbor order.