Acta Phys. -Chim. Sin. ›› 2012, Vol. 28 ›› Issue (02): 331-337.doi: 10.3866/PKU.WHXB201111021

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

Enhanced Bonding between Noble Metal Adatoms and Graphene with Point Defects

XIE Peng-Yang, ZHUANG Gui-Lin, LÜ Yong-An, WANG Jian-Guo, LI Xiao-Nian   

  1. College of Chemical Engineering and Materials Science, Zhejiang University of Technology, Hangzhou 310014, P. R. China
  • Received:2011-07-22 Revised:2011-11-01 Published:2012-01-11
  • Contact: ZHUANG Gui-Lin, WANG Jian-Guo E-mail:jgw@zjut.edu.cn; glzhuang@zjut.edu.cn
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (20906081).

Abstract: The adhesion of Ag, Au, and Pt adatoms on pristine graphene and that containing point defects including N-substitution, B-substitution, and a single vacancy, as well as the interfacial properties of these systems, were investigated using density functional theory. The calculations show that Ag and Au cannot bind to pristine graphene. In contrast, B and N-doping increase the interaction between Ag, Au, or Pt metal adatoms and graphene, while a vacancy defect leads to the strong chemisorption of metal adatoms on graphene. Based on electronic structural analysis, N-doping strengthens the covalent bond between Au or Pt and carbon atoms, while B-doping leads to the formation of a chemical bond between Au or Ag and B. The vacancy defect acts as an anchoring site for metal adatoms and increases the bonding between metal adatoms and carbon atoms. Therefore, three types of point defect can effectively enhance the interaction between noble metal adatoms and graphene in the sequence: vacancy defect>>B-doping>N-doping.

Key words: Density functional theory, Graphene, Au, Pt, Ag

MSC2000: 

  • O641