Open AccessMolecular dynamics study of structures of a Cu13 cluster supported on a Cu(001) surface at low temperatures
Author(s) -
赵骞,
张林,
祁阳,
张宗宁
Publication year - 2009
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.58.47
Subject(s) - cluster (spacecraft) , molecular dynamics , atom (system on chip) , materials science , atomic physics , molecular physics , embedded atom model , binding energy , interatomic potential , surface (topology) , chemical physics , physics , computational chemistry , chemistry , geometry , mathematics , computer science , programming language , embedded system
Structural changes of a Cu13 cluster supported on a Cu001 surface at low temperatures of 10 and 50 K are investigated through molecular dynamics simulations with using interatomic potentials from embedded atom method presented by Johnson. The calculations of atom density profiles show that the cohesive energy is affected mainly by the number and the configuration of the atoms which are directly contacted with the Cu001 surface, as well as some different configurations of the atoms at higher positions. At 10 K, the initial position of the supported cluster has a larger effect on the atomic packing and the binding energy of cluster.