Melting in small gold clusters: A density functional molecular dynamics study

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dc.contributor.author Soulé De Bas, B
dc.contributor.author Ford, MJ
dc.contributor.author Cortie, MB
dc.date.accessioned 2009-06-26T04:12:57Z
dc.date.issued 2006-01-11
dc.identifier.citation Journal of Physics Condensed Matter, 2006, 18 (1), pp. 55 - 74
dc.identifier.issn 0953-8984
dc.identifier.other C1 en_US
dc.identifier.uri http://hdl.handle.net/10453/754
dc.description.abstract Molecular dynamics simulations of the thermal behaviour of gold clusters containing 7, 13 and 20 atoms have been performed. Total energies and forces at each step of the simulation are calculated from first principles using density functional theory. Ion trajectories are then calculated classically from these forces. In each case the global minimum energy structure and a low-lying isomer are used as the starting structures. In most cases, the clusters do not exhibit a sharp transition from a solid-like phase to a liquid-like phase, but rather pass through a region of transformations between structural isomers that extends over a considerable temperature range. Solid-like behaviour is observed in the atomic trajectories of the simulation at temperatures up to, or above, the bulk melting point. The 20-atom tetrahedral structure is the one exception, showing a sharp transition between solid-like and liquid-like phases at about 1200 K. The starting structure used in the simulation is shown to have a considerable effect upon the subsequent thermal behaviour.
dc.language eng
dc.relation.isbasedon 10.1088/0953-8984/18/1/004
dc.title Melting in small gold clusters: A density functional molecular dynamics study
dc.type Journal Article
dc.parent Journal of Physics Condensed Matter
dc.journal.volume 1
dc.journal.volume 18
dc.journal.number 1 en_US
dc.publocation UK en_US
dc.publocation Malta
dc.identifier.startpage 55 en_US
dc.identifier.endpage 74 en_US
dc.cauo.name SCI.Faculty of Science en_US
dc.conference Verified OK en_US
dc.conference Biennual Conference of the International Network of Philosophers of Education
dc.for 0204 Condensed Matter Physics
dc.personcode 020302
dc.personcode 020323
dc.percentage 100 en_US
dc.classification.name Condensed Matter Physics en_US
dc.classification.type FOR-08 en_US
dc.date.activity 2006-08-03
dc.location.activity Valletta, Malta
dc.description.keywords learning, context, judgement, practice
pubs.embargo.period Not known
pubs.organisational-group /University of Technology Sydney
pubs.organisational-group /University of Technology Sydney/Faculty of Science
pubs.organisational-group /University of Technology Sydney/Strength - Materials and Technology for Energy Efficiency


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