Acta Phys. -Chim. Sin. ›› 2014, Vol. 30 ›› Issue (7): 1230-1238.doi: 10.3866/PKU.WHXB201405201

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

First-Principles Calculations of the Adsorption of Au, Ag and Cu Atoms on Defected Graphene

MI Chuan-Tong1,2, LIU Guo-Ping1,2, WANG Jia-Jia1,2, GUO Xin-Li1,2, WU San-Xie3, YU Jin1,2   

  1. 1. School of Materials Science and Engineering, Southeast University, Nanjing 211189, P. R. China;
    2. Jiangsu Key Laboratory of Advanced Metallic Materials, Southeast University, Nanjing 211189, P. R. China;
    3. School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, P. R. China
  • Received:2014-03-05 Revised:2014-05-19 Published:2014-06-30
  • Contact: YU Jin E-mail:yujin@seu.edu.cn
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (21173041).

Abstract:

The adsorption of Au, Ag and Cu atoms on either one side or both sides of defected graphene were studied based on first-principles, using density functional theory (DFT), and the adsorption energies as well as the magnetic, charge transfer and electronic structures of the systems were calculated and analyzed. Compared with perfect graphene, the adsorption energies of Au, Ag, and Cu atoms on defected graphene were found to increase by more than 2 eV, demonstrating that the metal atoms are more easily absorbed at defect locations. Analysis of the electronic structures and charge density differences of these adsorption systems showed that chemisorption takes place between the Au, Ag, and Cu atoms and vacancy defects. The magnetic property results indicated that each of these three adsorption systems are magnetic. In the case of single-sided adsorption, the magnetic moments are approximately 1μB, while for double-sided adsorption, the magnetic moments are about 2μB.

Key words: Defected graphene, Adsorption energy, Magnetism, Electronic structure, First-principles

MSC2000: 

  • O641