Investigation of Melting Dynamics of Hafnium Clusters

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 potent...

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Bibliographic Details
Published in:Journal of chemical information and modeling 2017-03, Vol.57 (3), p.517-528
Main Authors: Ng, Wei Chun, Lim, Thong Leng, Yoon, Tiem Leong
Format: Article
Language:English
Subjects:
Chemistry
Genetic algorithms
Hafnium - chemistry
Heating
Melting
Models, Molecular
Phase Transition
Temperature effects
Transition Temperature
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Summary: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.
ISSN:1549-9596
1549-960X
DOI:10.1021/acs.jcim.6b00553