Taming the rugged landscape: Techniques for the production, reordering, and stabilization of selected cluster inherent structures

@inproceedings{Sabo2003TamingTR,
  title={Taming the rugged landscape: Techniques for the production, reordering, and stabilization of selected cluster inherent structures},
  author={Dubravko Sabo and Jimmie D. Doll and David L. Freeman},
  year={2003}
}
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… CONTINUE READING

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