Quantum transitions in Lennard-Jones clusters.
The ground states of Lennard-Jones (LJ) clusters are estimated by finding the Gaussian wave packets that minimize the energy functional. A "phase diagram" for LJ_{n} as a function of size (n=31,...,45) and de Boer quantum delocalization length (Lambdain[0;0.3]) is constructed, showing the stability ranges for the two competing structural motifs, the Mackay and anti-Mackay icosahedra. An increase of Lambda has an effect similar to heating and as such may induce structural transformations.
Deckman
Jason
J
Chemistry Department, University of California at Irvine, Irvine, California 92697, USA.
Frantsuzov
Pavel A
PA
Mandelshtam
Vladimir A
VA