Local clusters and defects in one-dimensional gold wires

Investigations of the structures of gold nanowires are performed by using genetic algorithm simulation based on the molecular dynamics with a glue potential. Results are reported for some local clusters and defect polyhedra in nanowires. The pair correlation functions and pair analysis technique are used to study the cluster in nanowires. Not only are Frank-Kasper polyhedra and Bernal hole polyhedra detected, but also a variety of defects in nanowires with big diameter. Nanowires with small diameter have a splitting of second peak in PCF and characteristic amorphous features are observed in nanowires with small diameter. The angular correlation functions of gold nanowire have also been studied. Both the favorable energy and the small distortion result in bond pairs having the appropriate population. A suitable proportion of the number of bond pairs is an important factor for the nanowire forming ability. (C) 2003 American Institute of Physics.