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20 April 2024

» arxiv » cond-mat/0302111

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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 ;
Date:	5 Feb 2003
Journal:	J. Chem. Phys. 118, 7321 (2003)
Subject:	Materials Science; Atomic and Molecular Clusters \| cond-mat.mtrl-sci physics.atm-clus
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.
Source:	arXiv, cond-mat/0302111
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