Physics – Atomic and Molecular Clusters
Scientific paper
2004-03-22
Physics
Atomic and Molecular Clusters
12 pages, 14 figures, submitted to J. Chem. Phys. Reasons for replacing a paper: figures 2, 3, 7 and 11 did not show up correc
Scientific paper
10.1063/1.1759619
We present studies of the potential energy landscape of selected binary Lennard-Jones thirteen 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.
Doll J. D.
Freeman David L.
Sabo Dubravko
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