Taming the rugged energy landscape: Techniques for the production, reordering, and stabilization of selected cluster inherent structures
arXiv:cond-mat/0302111 · 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.
9 pages, 9 figures, accepted for publication in J. Chem. Phys