Title
Numerical study of the size-dependent melting mechanisms of nickel nanoclusters Numerical study of the size-dependent melting mechanisms of nickel nanoclusters
Author
Faculty/Department
Faculty of Sciences. Chemistry
Publication type
article
Publication
Washington, D.C. ,
Subject
Physics
Chemistry
Source (journal)
The journal of physical chemistry : C : nanomaterials and interfaces. - Washington, D.C., 2007, currens
Volume/pages
113(2009) :7 , p. 2771-2776
ISSN
1932-7447
1932-7455
ISI
000263299600018
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
Molecular dynamics simulations were used to investigate the size-dependent melting mechanism of nickel nanoclusters of various sizes. The melting process was monitored by the caloric curve, the overall cluster Lindemann index, and the atomic Lindemann index. Size-dependent melting temperatures were determined, and the correct linear dependence on inverse diameter was recovered. We found that the melting mechanism gradually changes from dynamic coexistence melting to surface melting with increasing cluster size. These findings are of importance in better understanding carbon nanotube growth by catalytic chemical vapor deposition as the phase state of the catalyst nanoparticle codetermines the growth mechanism.
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