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 o...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.展开更多
基金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.
文摘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.
