Taming the Rugged Landscape: Production, Reordering, and Stabilization of Selected Cluster Inherent Structures in the X_13-nY_n System

Authors

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

Document Type

Article

Date of Original Version

7-8-2004

Department

Chemistry

Abstract

We present studies of the potential energy landscape of selected binary Lennard-Jones 13 atom clusters. The effect of adding selected impurity atoms to a homogeneous cluster is explored. We analyze the energy landscapes of the studied systems using disconnectivity graphs. The required inherent structures and transition states for the construction of disconnectivity graphs are found by combination of conjugate gradient and eigenvector-following methods. We show that it is possible to controllably induce new structures as well as reorder and stabilize existing structures that are characteristic of higher-lying minima. Moreover, it is shown that the selected structures can have experimentally relevant lifetimes.

Citation/Publisher Attribution

Sabo, D., Doll, J. D., & Freeman, D. L. (2004). Taming the Rugged Landscape: Production, Reordering and Stabilization of Selected Cluster Inherent Structures in the X13-nTn System. Journal of Chemical Physics, 121(2):847-855. doi: 10.1063/1.1759619

Available at: http://dx.doi.org/10.1063/1.1759619

Publisher Statement

© 2004 American Institute of Physics.