Open AccessMolecular dynamical simulations of melting behaviors of metal clusters
Author(s) -
Ilyar Hamid,
Meng Fang,
Haiming Duan
Publication year - 2015
Publication title -
aip advances
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.421
H-Index - 58
ISSN - 2158-3226
DOI - 10.1063/1.4918770
Subject(s) - molecular dynamics , metal , octahedron , atom (system on chip) , melting point , chemical physics , materials science , thermodynamics , chemistry , molecular physics , crystallography , physics , computational chemistry , crystal structure , metallurgy , computer science , composite material , embedded system
The melting behaviors of metal clusters are studied in a wide range by molecular dynamics simulations. The calculated results show that there are fluctuations in the heat capacity curves of some metal clusters due to the strong structural competition; For the 13-, 55- and 147-atom clusters, variations of the melting points with atomic number are almost the same; It is found that for different metal clusters the dynamical stabilities of the octahedral structures can be inferred in general by a criterion proposed earlier by F. Baletto et al. [J. Chem. Phys. 116 3856 (2002)] for the statically stable structures
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