1 research outputs found
Taming the rugged energy landscape: Techniques for the production, reordering, and stabilization of selected cluster inherent structures
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.Comment: 9 pages, 9 figures, accepted for publication in J. Chem. Phy