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 (Lambda is an element of[0;0.3]) is constructed, showing the stability ranges for the two competing structural motifs, the Mackay and anti-Mackay icosahedra. An increase of A has an effect similar to heating and as such may induce structural transformations.