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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
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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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Dubravko Sabo, J. D. Doll, David L. Freeman. 2003-02-05. Taming the rugged energy landscape: Techniques for the production, reordering, and stabilization of selected cluster inherent structures. https://doi.org/10.1063/1.1562621

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