Taming the rugged energy landscape: Techniques for the production, reordering, and stabilization of selected cluster inherent structures
Dubravko Sabo, J. D. Doll, David L. Freeman
Abstract
We report our studies of the potential energy surface (PES) of selected binary Lennard-Jones clusters. The effect of adding selected impurity atoms to a homogeneous cluster is explored. Inherent structures and transition states are found by combination of conjugate-gradient and eigenvector-following methods while the topography of the PES is mapped with the help of a disconnectivity analysis. We show that we can controllably induce new structures as well as reorder and stabilize existing structures that are characteristic of higher-lying minima.
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