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Molecular dynamics study on different melting behaviors of Cu N ( N = 51–53) clusters
Author(s) -
Zhang Lin,
Sun Haixia
Publication year - 2010
Publication title -
physica status solidi (a)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.532
H-Index - 104
eISSN - 1862-6319
pISSN - 1862-6300
DOI - 10.1002/pssa.200983354
Subject(s) - molecular dynamics , cluster (spacecraft) , melting temperature , chemical physics , materials science , crystallography , structural change , cluster size , chemistry , computational chemistry , computer science , economics , composite material , macroeconomics , programming language
Abstract The structural changes of three Cu clusters containing 51–53 atoms during their melting processes have been studied by employing molecular dynamics simulations. The local structures in the atomic density shells are presented according to the pair index of Honeycutt and Andersen. Structural transformation temperatures of the three clusters are increased on increasing the cluster size. Owing to structural differences in these three clusters, their different melting behaviors can be observed. The simulations provide the implications for us to understand the effect of atomic packing in these clusters with icosahedron‐based geometries on causing the structural change differences at elevated temperature.