Effects of quantum delocalization on structural changes in Lennard-Jones clusters.
The ground states of Lennard-Jones clusters (LJ(n)) for sizes up to n = 147 are estimated as a function of the de Boer quantum delocalization length, Lambda, using the variational Gaussian wavepacket method. Consequently, the n-Lambda phase diagram is constructed showing the ranges of stability of various structural motifs, including the Mackay and anti-Mackay icosahedra, several nonicosahedral but highly symmetric structures, and liquidlike (or disordered) structures. The increase in Lambda favors more disordered and diffuse structures over more symmetric and compact ones, eventually making the liquidlike structures most energetically favorable.
Deckman
Jason
J
Chemistry Department, University of California at Irvine, Irvine, California 92697, USA.
Mandelshtam
Vladimir A
VA