Taming the rugged energy landscape: Techniques for the production, reordering, and stabilization of selected cluster inherent structures

Details Taming the rugged energy landscape: Techniques for the production, reordering, and stabilization of selected cluster inherent structures Taming the rugged energy landscape: Techniques for the production, reordering, and stabilization of selected cluster inherent structures

2003-02-05

arxiv.org/abs/cond-mat/0302111v1

J. Chem. Phys. 118, 7321 (2003)

Physics

Condensed Matter

Materials Science

9 pages, 9 figures, accepted for publication in J. Chem. Phys

Scientific paper

10.1063/1.1562621

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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