Taming the rugged landscape: production, reordering, and stabilization of selected cluster inherent structures in the X13-nYn system.
We present studies of the potential energy landscape of selected binary Lennard-Jones 13 atom clusters. The effect of adding selected impurity atoms to a homogeneous cluster is explored. We analyze the energy landscapes of the studied systems using disconnectivity graphs. The required inherent structures and transition states for the construction of disconnectivity graphs are found by combination of conjugate gradient and eigenvector-following methods. We show that it is possible to controllably induce new structures as well as reorder and stabilize existing structures that are characteristic of higher-lying minima. Moreover, it is shown that the selected structures can have experimentally relevant lifetimes.
Sabo
Dubravko
D
Department of Chemistry, Brown University, Providence, Rhode Island 02912, USA. dubravko_sabo@brown.edu
Doll
J D
JD
Freeman
David L
DL