Taming the Rugged Landscape: Techniques for the Production, Reordering, and Stabilization of Selected Cluster Inherent Structures

Authors

Dubravko Sabo
J. D. Doll
David L. Freeman, University of Rhode IslandFollow

Document Type

Article

Date of Original Version

4-22-2003

Department

Chemistry

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.

Citation/Publisher Attribution

Sabo, D., Doll, J. D., & Freeman, D. L. (2003). Taming the Rugged Landscape: Techniques for the Production, Reordering, and Stabilization of Selected Cluster Inherent Structures. Journal of Chemical Physics, 118(16), 7321-7328. doi: 10.1063/1.1562621

Available at: http://dx.doi.org/10.1063/1.1562621

Publisher Statement

© 2003 American Institute of Physics.