›› 2014, Vol. 23 ›› Issue (8): 86802-086802.doi: 10.1088/1674-1056/23/8/086802

• SPECIAL TOPI—International Conference on Nanoscience & Technology, China 2013 • 上一篇    下一篇

Adsorptions and diffusions of carbon atoms on the surface and in the subsurface of Co (200)：A first-principles density-functional study

乔靓a b c, 王淑敏a d, 张晓明a, 胡小颖b, 曾毅a, 郑伟涛a   

  1. a College of Materials Science and Engineering, Jilin University, Changchun 130012, China;
    b College of Science, Changchun University, Changchun 130022, China;
    c State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun 130012, China;
    d Light Industry College, Liaoning University, Shenyang 110036, China
  • 收稿日期:2013-09-04 修回日期:2014-02-13 出版日期:2014-08-15 发布日期:2014-08-15
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 51002014, 51202017, and 51372095), the Research Fund for the Doctoral Program of Higher Education of China (Grant No. 20120061120039), the Funds from the Science and Technology Department of Jilin Province, China (Grant Nos. 20120745 and 20130101029JC), the Funds from the Department of Education of Jilin Province, China (Grant No. 2013279), and the Youth Science Research Foundation of Liaoning University, China (Grant No. 2013LDQN20).

Adsorptions and diffusions of carbon atoms on the surface and in the subsurface of Co (200)：A first-principles density-functional study

Qiao Liang (乔靓)a b c, Wang Shu-Min (王淑敏)a d, Zhang Xiao-Ming (张晓明)a, Hu Xiao-Ying (胡小颖)b, Zeng Yi (曾毅)a, Zheng Wei-Tao (郑伟涛)a   

  1. a College of Materials Science and Engineering, Jilin University, Changchun 130012, China;
    b College of Science, Changchun University, Changchun 130022, China;
    c State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun 130012, China;
    d Light Industry College, Liaoning University, Shenyang 110036, China
  • Received:2013-09-04 Revised:2014-02-13 Online:2014-08-15 Published:2014-08-15
  • Contact: Zeng Yi, Zheng Wei-Tao E-mail:zengyi@jlu.edu.cn;wtzheng@jlu.edu.cn
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 51002014, 51202017, and 51372095), the Research Fund for the Doctoral Program of Higher Education of China (Grant No. 20120061120039), the Funds from the Science and Technology Department of Jilin Province, China (Grant Nos. 20120745 and 20130101029JC), the Funds from the Department of Education of Jilin Province, China (Grant No. 2013279), and the Youth Science Research Foundation of Liaoning University, China (Grant No. 2013LDQN20).

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摘要： First-principles calculations based on density functional theory are used to investigate the adsorptions and diffusions of carbon atoms on the surface and in the subsurface of Co (200). The preferred site for the carbon atom on the surface is the hollow site, and the preferred site in the subsurface is the octahedral site. There is charge transfer from the surface to the adsorbed carbon atom, and for the most favorable adsorbed structure the charge transfer is largest. Moreover, the energy barriers for the diffusions of carbon atoms on the surface and from the surface into the subsurface and then back to the surface are calculated in detail. The results indicate that the energy barrier for the diffusion of carbon atoms on the surface is comparable to that from the subsurface to the surface. The results imply that both the direct surface nucleation and the surface segregation from Co bulk can be observed in the chemical vapor deposition growth of graphene on Co (200) substrate, which can gain a new insight into the growth mechanism of graphene.

关键词: adsorption, diffusion, carbon, Co surface, first-principles calculations

Abstract: First-principles calculations based on density functional theory are used to investigate the adsorptions and diffusions of carbon atoms on the surface and in the subsurface of Co (200). The preferred site for the carbon atom on the surface is the hollow site, and the preferred site in the subsurface is the octahedral site. There is charge transfer from the surface to the adsorbed carbon atom, and for the most favorable adsorbed structure the charge transfer is largest. Moreover, the energy barriers for the diffusions of carbon atoms on the surface and from the surface into the subsurface and then back to the surface are calculated in detail. The results indicate that the energy barrier for the diffusion of carbon atoms on the surface is comparable to that from the subsurface to the surface. The results imply that both the direct surface nucleation and the surface segregation from Co bulk can be observed in the chemical vapor deposition growth of graphene on Co (200) substrate, which can gain a new insight into the growth mechanism of graphene.

Key words: adsorption, diffusion, carbon, Co surface, first-principles calculations

中图分类号:  (Adsorbate structure (binding sites, geometry))

  • 68.43.Fg
68.43.Jk (Diffusion of adsorbates, kinetics of coarsening and aggregation) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)