中国物理B ›› 2016, Vol. 25 ›› Issue (8): 86301-086301.doi: 10.1088/1674-1056/25/8/086301

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇    下一篇

Edge effects on the characteristics of uranium diffusion on graphene and graphene nanoribbons

Cheng Cheng(程诚), Han Han(韩晗), Cui-Lan Ren(任翠兰), Chang-Ying Wang(王昌英), Kuan Shao(邵宽), Ping Huai(怀平)   

  1. 1 Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800, China;
    2 Key Laboratory of Interfacial Physics and Technology, Chinese Academy of Sciences, Shanghai 201800, China;
    3 University of Chinese Academy of Sciences, Beijing 100049, China
  • 收稿日期:2016-01-19 修回日期:2016-04-07 出版日期:2016-08-05 发布日期:2016-08-05
  • 通讯作者: Cheng Cheng, Ping Huai E-mail:chengcheng@sinap.ac.cn;huaiping@sinap.ac.cn
  • 基金资助:

    Project supported by the International S & T Cooperation Program of China (Grant No. 2014DFG60230), the National Natural Science Foundation of China (Grant Nos. 91326105, 21306220, and 21501189), and the Strategic Priority Research Program of the Chinese Academy of Sciences (Grant No. XDA02040104).

Edge effects on the characteristics of uranium diffusion on graphene and graphene nanoribbons

Cheng Cheng(程诚)1, Han Han(韩晗)1, Cui-Lan Ren(任翠兰)1,2, Chang-Ying Wang(王昌英)1,3, Kuan Shao(邵宽)1, Ping Huai(怀平)1   

  1. 1 Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800, China;
    2 Key Laboratory of Interfacial Physics and Technology, Chinese Academy of Sciences, Shanghai 201800, China;
    3 University of Chinese Academy of Sciences, Beijing 100049, China
  • Received:2016-01-19 Revised:2016-04-07 Online:2016-08-05 Published:2016-08-05
  • Contact: Cheng Cheng, Ping Huai E-mail:chengcheng@sinap.ac.cn;huaiping@sinap.ac.cn
  • Supported by:

    Project supported by the International S & T Cooperation Program of China (Grant No. 2014DFG60230), the National Natural Science Foundation of China (Grant Nos. 91326105, 21306220, and 21501189), and the Strategic Priority Research Program of the Chinese Academy of Sciences (Grant No. XDA02040104).

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摘要：

The first principles density-functional theoretical calculations of U adatom adsorption and diffusion on a planar graphene and quasi-one-dimensional graphene nanoribbons (GNRs) are performed. An energetic preference is found for U adatom diffusing to the hollow sites of both graphene and GNRs surface. A number of U distinctive diffusion paths either perpendicular or parallel to the ribbon growth direction are examined. The edge effects are evidenced by the calculated energy barriers of U adatom diffusion on armchair and zigzag nanoribbons surfaces. The calculation results indicate that the diffusion of U adatom from the inner site toward the edge site is a feasible process, particularly in zigzag GNR. It is viable to control the initial morphology of nuclear carbon material to retard the diffusion and concentration of nuclides.

关键词: diffusion, armchair GNR, zigzagGNR, edge effects

Abstract:

The first principles density-functional theoretical calculations of U adatom adsorption and diffusion on a planar graphene and quasi-one-dimensional graphene nanoribbons (GNRs) are performed. An energetic preference is found for U adatom diffusing to the hollow sites of both graphene and GNRs surface. A number of U distinctive diffusion paths either perpendicular or parallel to the ribbon growth direction are examined. The edge effects are evidenced by the calculated energy barriers of U adatom diffusion on armchair and zigzag nanoribbons surfaces. The calculation results indicate that the diffusion of U adatom from the inner site toward the edge site is a feasible process, particularly in zigzag GNR. It is viable to control the initial morphology of nuclear carbon material to retard the diffusion and concentration of nuclides.

Key words: diffusion, armchair GNR, zigzagGNR, edge effects

中图分类号:  (First-principles theory)

  • 63.20.dk
42.25.Gy (Edge and boundary effects; reflection and refraction) 68.49.Bc (Atom scattering from surfaces (diffraction and energy transfer))