Structure of Lennard–Jones nanowires encapsulated by carbon nanotubes

doi:10.1088/1674-1056/23/1/016104

中国物理B ›› 2014, Vol. 23 ›› Issue (1): 16104-016104.doi: 10.1088/1674-1056/23/1/016104

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

Structure of Lennard–Jones nanowires encapsulated by carbon nanotubes

吴雯倩^a, 田明丽^b, 陈航燕^a, 袁清红^a, 孙得彦^a

a Department of Physics, East China Normal University, Shanghai 200062, China;
b College of Electric and Information Engineering, Pingdingshan University, Pingdingshan 467000, China

收稿日期:2013-08-08 修回日期:2013-08-23 出版日期:2013-11-12 发布日期:2013-11-12
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 11174079), the National Basic Research Program of China (Grant No. 2012CB921401), and the Shuguang and Innovation Program of Shanghai Education Committee, China.

Structure of Lennard–Jones nanowires encapsulated by carbon nanotubes

Wu Wen-Qian (吴雯倩)^a, Tian Ming-Li (田明丽)^b, Chen Hang-Yan (陈航燕)^a, Yuan Qing-Hong (袁清红)^a, Sun De-Yan (孙得彦)^a

a Department of Physics, East China Normal University, Shanghai 200062, China;
b College of Electric and Information Engineering, Pingdingshan University, Pingdingshan 467000, China

Received:2013-08-08 Revised:2013-08-23 Online:2013-11-12 Published:2013-11-12
Contact: Sun De-Yan E-mail:dysun@phy.ecun.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 11174079), the National Basic Research Program of China (Grant No. 2012CB921401), and the Shuguang and Innovation Program of Shanghai Education Committee, China.

摘要/Abstract

摘要： Molecular dynamics simulations have been performed to investigate the structures of Lennard–Jones (LJ) nanowires (NWs) encapsulated in carbon nanotubes (CNTs). We find that the structures of NWs in a small CNT only adopt multi-shell motifs, while the structures of NWs in a larger CNT tend to adopt various motifs. Among these structures, three of them have not been reported previously. The phase boundaries among these structures are obtained regarding filling fractions, as well as the interaction between NWs and CNTs.

关键词: structure of nanowires, carbon nanotubes, molecular dynamics simulation

Abstract: Molecular dynamics simulations have been performed to investigate the structures of Lennard–Jones (LJ) nanowires (NWs) encapsulated in carbon nanotubes (CNTs). We find that the structures of NWs in a small CNT only adopt multi-shell motifs, while the structures of NWs in a larger CNT tend to adopt various motifs. Among these structures, three of them have not been reported previously. The phase boundaries among these structures are obtained regarding filling fractions, as well as the interaction between NWs and CNTs.

Key words: structure of nanowires, carbon nanotubes, molecular dynamics simulation

中图分类号: (Structure of nanowires and nanorods (long, free or loosely attached, quantum wires and quantum rods, but not gate-isolated embedded quantum wires))

61.46.Km

61.43.Bn (Structural modeling: serial-addition models, computer simulation) 68.65.-k (Low-dimensional, mesoscopic, nanoscale and other related systems: structure and nonelectronic properties)

吴雯倩, 田明丽, 陈航燕, 袁清红, 孙得彦. Structure of Lennard–Jones nanowires encapsulated by carbon nanotubes[J]. 中国物理B, 2014, 23(1): 16104-016104.

Wu Wen-Qian (吴雯倩), Tian Ming-Li (田明丽), Chen Hang-Yan (陈航燕), Yuan Qing-Hong (袁清红), Sun De-Yan (孙得彦). Structure of Lennard–Jones nanowires encapsulated by carbon nanotubes[J]. Chin. Phys. B, 2014, 23(1): 16104-016104.

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Structure of Lennard–Jones nanowires encapsulated by carbon nanotubes

Structure of Lennard–Jones nanowires encapsulated by carbon nanotubes

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