Abstract
12 The global energetic stability of molybdenum nanocluster structures are investigated computationally using a combination of basin-hopping Monte Carlo (BHMC) optimization with classical Lennardtheory. We show that global minimum energy structures predicted by BHMC using classical LJ 12-6 potentials can be used as a reasonable starting point for further refinement using SE-MO, although the latter predicts distorted geometries due to Jahn-Teller effect from incompletely occupied d orbitals. The relative stability of the high symmetry global optima predicted for classical LJ potentials, and the distorted geometries found by SE-MO are discussed, and preliminary results for binary MoS clusters are presented. We find that preferred distribution of sulphur is near to the surface of the cluster, in agreement with experimental studies.
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