Molecular dynamics simulations of self-organized polyicosahedral Si nanowire.
A novel polyicosahedral nanowire is spontaneously formed in a series of annealing molecular dynamics simulations of liquid Si inside a nanopore of 1.36 nm in diameter. The polyicosahedral Si nanowire is stable even in a vacuum up to about 77% of the melting temperature of bulk Si. Our structural energy calculations reveal that the polyicosahedral nanowire is energetically advantageous over the pentagonal one for a wire whose diameter is less than 6.02 nm, though the latter has been recently proposed as the lowest energy wire. These results suggest the possibility of the formation of a new stable polyicosahedral Si nanowire.
Nishio
Kengo
K
Research Institute for Computational Sciences (RICS), National Institute of Advanced Industrial Science and Technology (AIST), Central 2, Umezono 1-1-1, Tsukuba, Ibaraki 305-8568, Japan. k-nishio@aist.go.jp
Morishita
Tetsuya
T
Shinoda
Wataru
W
Mikami
Masuhiro
M