Low energy structures of gold nanoclusters in the size range 3-38 atoms

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dc.contributor.author De Bas, BS
dc.contributor.author Ford, MJ
dc.contributor.author Cortie, MB
dc.date.accessioned 2009-06-26T04:10:49Z
dc.date.issued 2004-10-25
dc.identifier.citation Journal of Molecular Structure: THEOCHEM, 2004, 686 (1-3), pp. 193 - 205
dc.identifier.issn 0166-1280
dc.identifier.other C1 en_US
dc.identifier.uri http://hdl.handle.net/10453/527
dc.description.abstract Using a combination of first principles calculations and empirical potentials we have undertaken a systematic study of the low energy structures of gold nanoclusters containing from 3 to 38 atoms. A Lennard-Jones and many-body potential have been used in the empirical calculations, while the first principles calculations employ an atomic orbital, density functional technique. For the smaller clusters (n=3-5) the potential energy surface has been mapped at the ab initio level and for larger clusters an empirical potential was first used to identify low energy candidates which were then optimised with full ab initio calculations. At the DFT-LDA level, planar structures persist up to six atoms and are considerably more stable than the cage structures by more than 0.1 eV/atom. The difference in ab initio energy between the most stable planar and cage structures for seven atoms is only 0.04 eV/atom. For larger clusters there are generally a number of minima in the potential energy surface lying very close in energy. Furthermore our calculations do not predict ordered structures for the magic numbers n=13 and 38. They do predict the ordered tetrahedral structure for n=20. The results of the calculations show that gold nanoclusters in this size range are mainly disordered and will likely exist in a range of structures at room temperature. © 2004 Elsevier B.V. All rights reserved.
dc.language eng
dc.relation.hasversion Accepted manuscript version en_US
dc.relation.isbasedon 10.1016/j.theochem.2004.08.029
dc.title Low energy structures of gold nanoclusters in the size range 3-38 atoms
dc.type Journal Article
dc.parent Journal of Molecular Structure: THEOCHEM
dc.journal.volume 1-3
dc.journal.volume 686
dc.journal.number 1-3 en_US
dc.publocation Amsterdam en_US
dc.identifier.startpage 193 en_US
dc.identifier.endpage 205 en_US
dc.cauo.name SCI.Faculty of Science en_US
dc.conference Verified OK en_US
dc.for 0306 Physical Chemistry (Incl. Structural)
dc.personcode 020302
dc.personcode 020323
dc.percentage 100 en_US
dc.classification.name Physical Chemistry (incl. Structural en_US
dc.classification.type FOR-08 en_US
dc.description.keywords Au
dc.description.keywords DFT
dc.description.keywords Isomers
dc.description.keywords PES
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
utslib.copyright.status Closed Access
utslib.copyright.date 2015-04-15 12:23:47.074767+10
pubs.consider-herdc true
utslib.collection.history General (ID: 2)
utslib.collection.history General Collection (ID: 346) [2015-05-15T14:11:10+10:00]

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