In search of a structural model for a thiolate-protected Au38 cluster

Simple item page
dc.creatorJiang, De-en
dc.creatorLuo, Weidong
dc.creatorTiago, Murilo L.
dc.creatorDai, Sheng
dc.date2008-03-31
dc.date2008-05-18
dc.date.accessioned2026-07-07T09:39:14Z
dc.date.available2026-07-07T09:39:14Z
dc.descriptionThe structure of thiolate-protected gold cluster Au38(SR)24 has not been determined experimentally and the best available signature is its measured optical spectrum. Using this signature and energetic stability as criteria and SCH3 for SR, we compare four candidate structures: two from others and two we obtained. Our models are distinct from others in that thiolate groups form monomers and dimers of the staple motif (a nearly linear RS-Au-SR bonding unit). We examine the energetics and electronic structures of the four structures with density functional theory (DFT) and compute their optical spectra with time-dependent DFT. We show that our dimer-dominated model is over 2.6 eV lower in energy than the two models from others and 1.3 eV lower than our previous monomer-dominated model. The dimer-dominated model also presents good agreement with experiment for optical absorption.
dc.descriptionrevised: added 1 figure and 1 scheme and discussion; 23 pages, 3 schemes, 5 figures, resubmitted to J. Phys. Chem. C
dc.identifierhttps://arxiv.org/abs/0804.0018
dc.identifierhttp://arxiv.org/abs/0804.0018
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/161092
dc.subjectChemical Physics
dc.subjectComputational Physics
dc.titleIn search of a structural model for a thiolate-protected Au38 cluster
dc.typetext

Files

Collections

arXiv