Investigation of Melting Dynamics of Hafnium Clusters


Ng, Wei Chun and Lim, Thong Leng and Yoon, Tiem Leong (2017) Investigation of Melting Dynamics of Hafnium Clusters. Journal of Chemical Information and Modeling, 57 (3). pp. 517-528. ISSN 1549-9596

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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.

Item Type: Article
Uncontrolled Keywords: Hafnium compounds
Subjects: Q Science > QD Chemistry > QD146-197 Inorganic chemistry
Divisions: Faculty of Engineering (FOE)
Depositing User: Ms Rosnani Abd Wahab
Date Deposited: 05 Aug 2020 07:03
Last Modified: 05 Aug 2020 07:03


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