The Global Optimization of Pt13 Cluster Using the First-Principle Molecular Dynamics with the Quenching Technique
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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.
KeywordsMolecular dynamics The first-principle calculation Global optimization Metal clusters
This work was supported by the National Natural Science Foundation of China (Grant No. 11664038).