Date of Original Version
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.
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.