Open AccessFreezing of Cu nanoclusters studied by molecular dynamics simulation
Author(s) -
Yang Quan-Wen,
Rui Zhu
Publication year - 2005
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.54.4245
Subject(s) - nanoclusters , molecular dynamics , chemical physics , materials science , nanotechnology , chemistry , computational chemistry
Freezing processes of liquid Cu nanoclusters with atoms of 147309 and 561 are performed by means of molecular dynamicswhich show that the structures of the obtained solid nanoclusters at room temperature are governed by the cooling rate and the clusters' sizes: the smaller clusters and the slower cooling rate bring the icosahedra structures more favorably, and contrarily for the larger clust ers and the faster cooling ratethe face centered cubic structures will be expe cted in our simulation time. The physical mechanisms of this phenomenon are also discussed in this paper.