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

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Show simple item record Soule De Bas, Benjamin en_US Cortie, Michael en_US Ford, Mike en_US 2009-06-26T04:12:57Z 2009-06-26T04:12:57Z 2006 en_US
dc.identifier 2006004792 en_US
dc.identifier.citation Soule De Bas Benjamin, Ford Michael, and Cortie Michael 2006, 'Melting in small gold clusters: a density functional molecular dynamics study', Institute of Physics Publishing, vol. 18, no. 1, pp. 55-74. en_US
dc.identifier.issn 0953-8984 en_US
dc.identifier.other C1 en_US
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 transformation between structural isomers that extends over a considerable temperature range. Solid-like behaviour is observed in the atomic trajectories of ther simulation at temperatures up to, or above, the bulk melting point. The 20-atom tetrahedral structure is the one exception, showing a sharo transition between solid-like and liquid-like phases at about 1200 K. The starting sturcture used in the simulation is shown to have a considerable effect upon the subsequent thermal behaviour. en_US
dc.publisher Institute of Physics Publishing en_US
dc.relation.isbasedon en_US
dc.title Melting in small gold clusters: a density functional molecular dynamics study en_US
dc.parent Journal of Physics: Condensed Matter en_US
dc.journal.volume 18 en_US
dc.journal.number 1 en_US
dc.publocation UK en_US
dc.identifier.startpage 55 en_US
dc.identifier.endpage 74 en_US SCI.Faculty of Science en_US
dc.conference Verified OK en_US
dc.for 020400 en_US
dc.personcode 10019661 en_US
dc.personcode 020323 en_US
dc.personcode 020302 en_US
dc.percentage 100 en_US Condensed Matter Physics en_US
dc.classification.type FOR-08 en_US
dc.staffid 020302 en_US

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