C. Molteni et al., First principles molecular dynamics simulations of pressure-induced structural transformations in silicon clusters, J CHEM PHYS, 114(12), 2001, pp. 5358-5365
Using a recently developed constant pressure ab initio molecular dynamics m
ethod for studying nonperiodic systems, we have investigated pressure-induc
ed structural transformations in silicon clusters. Pressure is applied and
tuned through a liquid described by a classical potential, while the cluste
rs are treated within a density functional theory scheme. Pressure-induced
transformations in the Si35H36 and Si71H60 clusters show common characteris
tics, with a tendency toward metallicity at high pressure and a hysteretic
behavior when the pressure is released. (C) 2001 American Institute of Phys
ics.