Document Type

Article

Date of Original Version

4-22-2003

DOI

10.1063/1.1562621

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.

Publisher Statement

© 2003 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in Sabo, Dubrauko, J. D. Doll and David L. Freeman. ʺTaming the Rugged Landscape: Techniques for the Production, Reordering, and Stabilization of Selected Cluster Inherent Structures.ʺ Journal of Chemical Physics. 118(16):7321-7328. April 22, 2003. and may be found at http://dx.doi.org/10.1063/1.1562621

Share

COinS