Structure of Lennard-Jones nanowires encapsulated by carbon nanotubes

WQ Wu and ML Tian and HY Chen and QH Yuan and DY Sun, CHINESE PHYSICS B, 23, 016104 (2014).

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

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.

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