Abstract
We discuss the relevance of the Unified Molecular Dynamics — Density Functional approach to the study of cluster physics. We present specific calculations for small Si aggregates, and show that ground-state structures can be efficiently obtained with a dynamical simulated annealing. We find that, while the T=0 equilibrium structures are symmetrical, the atomic configurations which correspond to the local minima close in energy to the ground state are disordered. These appear to be the relevant structures at high temperatures.
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Car, R., Parrinello, M., Andreoni, W. (1987). Equilibrium Structures and Dynamical Processes in Microclusters. In: Sugano, S., Nishina, Y., Ohnishi, S. (eds) Microclusters. Springer Series in Materials Science, vol 4. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-83064-8_18
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DOI: https://doi.org/10.1007/978-3-642-83064-8_18
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