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Tight-binding Calcium Clusters from Adaptive Tempering Monte Carlo Simulation

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image of Computing Letters

The most stable structure of calcium clusters with 14 to 32 atoms is optimized by the Adaptive Tempering Monte Carlo method. The binding energy of the clusters is obtained within the tight-binding approach parameterized in a previous work. The optimization process is started at about 800 K and the tempering brings the structure to the global minimum ending the process at 1 K. It is found that six cluster sizes, 15, 16, 18, 21, 23 and 25 have a global minimum structure not reported in the literature. In this size range, Ca15, Ca21 and Ca23 are the preferred geometries that can be identified as magic numbers. The tight-binding one-electron levels in the valence band display a large energy gap of 0.5 eV between the last occupied and first unoccupied levels for the magic number clusters. This band gap is 5 to 10 times smaller for other cluster sizes.


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