能源化学(英文版)

能源化学(英文) ›› 2013, Vol. 22 ›› Issue (3): 408-412.

• Articles • 上一篇    下一篇

Coronal multi-walled silicon nanotubes

Yuanshuai Zhua, Zhibei Qua,b, Guilin Zhuanga, Wulin Chena, Jianguo Wanga   

  1. a. Institute of Industrial Catalysis, College of Chemical Engineering and Materials Science, Zhejiang University of Technology, Hangzhou 310032, Zhejiang, China;
    b. Department of Chemistry, East China Normal University, Shanghai 200241, China
  • 收稿日期:2012-10-12 修回日期:2013-01-14 出版日期:2013-05-20 发布日期:2013-05-31
  • 通讯作者: Jianguo Wang
  • 基金资助:

    This work was supported by the National Natural Science Foundation of China (No.20906081, 21176221, 21101137 and 21136001), Zhejiang Provincial Natural Science Foundation of China (No. R4110345) and the Program for New Century Excellent Talents in University (NCET-10-0979).

Coronal multi-walled silicon nanotubes

Yuanshuai Zhua, Zhibei Qua,b, Guilin Zhuanga, Wulin Chena, Jianguo Wanga   

  1. a. Institute of Industrial Catalysis, College of Chemical Engineering and Materials Science, Zhejiang University of Technology, Hangzhou 310032, Zhejiang, China;
    b. Department of Chemistry, East China Normal University, Shanghai 200241, China
  • Received:2012-10-12 Revised:2013-01-14 Online:2013-05-20 Published:2013-05-31
  • Supported by:

    This work was supported by the National Natural Science Foundation of China (No.20906081, 21176221, 21101137 and 21136001), Zhejiang Provincial Natural Science Foundation of China (No. R4110345) and the Program for New Century Excellent Talents in University (NCET-10-0979).

摘要： By means of first-principles density functional theory (DFT) calculations and molecular dynamics (MD) simulations, a series of coronal multi-walled silicon nanotubes (MWSiNTs) without or with hydrogen terminations are systematically identified. Notably, coronal MWSiNTs, where the interaction between the walls is preferable through covalent bonds rather than weak interaction, show better stability than CNT-like SiNTs. Moreover, they exhibit good elasticity with small Young's modulus. The investigation of the electronic structure demonstrates that they present metallic characteristics, which is in striking contrast to bulk silicon. Thus, the MWSiNTs may find important applications in electronic devices.

关键词: multi-walled silicon nanotubes (MWSiNTs), structural stability, electronic property, Young's modulus

Abstract: By means of first-principles density functional theory (DFT) calculations and molecular dynamics (MD) simulations, a series of coronal multi-walled silicon nanotubes (MWSiNTs) without or with hydrogen terminations are systematically identified. Notably, coronal MWSiNTs, where the interaction between the walls is preferable through covalent bonds rather than weak interaction, show better stability than CNT-like SiNTs. Moreover, they exhibit good elasticity with small Young's modulus. The investigation of the electronic structure demonstrates that they present metallic characteristics, which is in striking contrast to bulk silicon. Thus, the MWSiNTs may find important applications in electronic devices.

Key words: multi-walled silicon nanotubes (MWSiNTs), structural stability, electronic property, Young's modulus