Investigation of Melting Dynamics of Hafnium Clusters

WC Ng and TL Lim and TL Yoon, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 57, 517-528 (2017).

DOI: 10.1021/acs.jcim.6b00553

Melting dynamics of hafnium clusters are investigated using a novel approach based on the idea of the chemical similarity index. Ground state configurations of small hafnium clusters are first derived using Basin-Hopping and Genetic Algorithm in the parallel tempering mode, employing the COMB potential in the energy calculator. These assumed ground state structures are verified by using the Low Lying Structures (LLS) method. The melting process is carried out either by using the direct heating method or prolonged simulated annealing. The melting point is identified by a caloric curve. However, it is found that the global similarity index is much more superior in locating premelting and total melting points of hafnium clusters.

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