Taming the rugged landscape: Production, reordering, and stabilization of selected cluster inherent structures in the X13−nYn system | Zendy

Dubravko Sabo | Zendy; J. D. Doll | Zendy; David L. Freeman | Zendy

Open Access

Taming the rugged landscape: Production, reordering, and stabilization of selected cluster inherent structures in the X13−nYn system

Author(s) -

Dubravko Sabo,

J. D. Doll,

David L. Freeman

Publication year - 2004

Publication title -

the journal of chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.071

H-Index - 357

eISSN - 1089-7690

pISSN - 0021-9606

DOI - 10.1063/1.1759619

Subject(s) - maxima and minima , cluster (spacecraft) , energy landscape , binary number , homogeneous , eigenvalues and eigenvectors , statistical physics , computer science , physics , mathematics , thermodynamics , quantum mechanics , arithmetic , mathematical analysis , programming language

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.

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