What is the ground-state structure of the thinnest Si nanowires?
Pristine silicon whiskers are compared through energy analysis by separating the surface, edge, and bulk contributions, and by energy computation for a variety of structures and diameters d. It is shown that for d<6 nm a polycrystalline wire of five-fold symmetry, rather than single-crystal types, represents the ground state. It remains stable in molecular dynamics tests up to approximately 1000 K. Its specific surface reconstruction also stands out in that it favors kinetics of whisker growth and thus appears potentially realizable.
Zhao
Yufeng
Y
Department of Mechanical Engineering and Material Science, and Department of Chemistry, Rice University, Houston, Texas 77005, USA.
Yakobson
Boris I
BI