物理化学学报 >> 2014, Vol. 30 >> Issue (7): 1230-1238.doi: 10.3866/PKU.WHXB201405201

理论与计算化学 上一篇    下一篇

缺陷石墨烯吸附Au、Ag、Cu的第一性原理计算

米传同1,2, 刘国平1,2, 王家佳1,2, 郭新立1,2, 吴三械3, 于金1,2   

  1. 1. 东南大学材料科学与工程学院, 南京 211189;
    2. 东南大学江苏省先进金属材料高技术研究重点实验室, 南京 211189;
    3. 南京大学化学化工学院, 南京 210093
  • 收稿日期:2014-03-05 修回日期:2014-05-19 发布日期:2014-06-30
  • 通讯作者: 于金 E-mail:yujin@seu.edu.cn
  • 基金资助:

    国家自然科学基金(21173041)资助项目

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).

摘要:

采用基于密度泛函理论的投影缀加波方法研究了Au、Ag、Cu吸附在缺陷石墨烯单侧和双侧的体系,对吸附体系的吸附能、磁性、电荷转移和电子结构进行了计算和分析. 缺陷石墨烯吸附Au、Ag、Cu体系的吸附能比本征石墨烯增加2 eV以上,说明三种金属原子更容易吸附在缺陷位置;吸附体系的电荷密度差分和电子结构的结果表明,Au、Ag、Cu与缺陷石墨烯之间均为化学吸附. 计算吸附体系的磁性发现,单侧吸附时三种吸附体系均有磁性,磁矩大约为1μB;双侧吸附时,三种吸附体系磁矩大约为2μB.

关键词: 缺陷石墨烯, 吸附能, 磁性, 电子结构, 第一性原理

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