Structure of Lennard–Jones nanowires encapsulated by carbon nanotubes

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

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.

Keywords: structure of nanowires carbon nanotubes molecular dynamics simulation

Received: 08 August 2013
Revised: 23 August 2013
Accepted manuscript online:

PACS:	61.46.Km	(Structure of nanowires and nanorods (long, free or loosely attached, quantum wires and quantum rods, but not gate-isolated embedded quantum wires))
	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)

Fund: 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.

Corresponding Authors: Sun De-Yan
E-mail: dysun@phy.ecun.edu.cn

Cite this article:

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 2014 Chin. Phys. B 23 016104

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