Abstract
The high-temperature first-principle molecular dynamics method used to obtain the low energy configurations of clusters [L. L. Wang and D. D. Johnson, PRB 75, 235405 (2007)] is extended to a considerably large temperature range by combination with the quenching technique. Our results show that there are strong correlations between the possibilities for obtaining the ground-state structure and the temperatures. Larger possibilities can be obtained at relatively low temperatures (as corresponds to the pre-melting temperature range). Details of the structural correlation with the temperature are investigated by taking the Pt13 cluster as an example, which suggests a quite efficient method to obtain the lowest-energy geometries of metal clusters.
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This work was supported by the National Natural Science Foundation of China (Grant No. 11664038).
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Chen, X., Duan, H., Cao, B. et al. The Global Optimization of Pt13 Cluster Using the First-Principle Molecular Dynamics with the Quenching Technique. J Stat Phys 171, 427–433 (2018). https://doi.org/10.1007/s10955-018-2003-3
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DOI: https://doi.org/10.1007/s10955-018-2003-3