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http://hdl.handle.net/10261/95475
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Campo DC | Valor | Lengua/Idioma |
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dc.contributor.author | Malloci, Giuliano | - |
dc.contributor.author | Chiodo, Letizia | - |
dc.contributor.author | Rubio, Angel | - |
dc.contributor.author | Mattoni, Alessandro | - |
dc.date.accessioned | 2014-04-14T10:36:06Z | - |
dc.date.available | 2014-04-14T10:36:06Z | - |
dc.date.issued | 2012 | - |
dc.identifier | doi: 10.1021/jp209756z | - |
dc.identifier | issn: 1932-7447 | - |
dc.identifier | e-issn: 1932-7455 | - |
dc.identifier.citation | Journal of Physical Chemistry C 116(15): 8741-8746 (2012) | - |
dc.identifier.uri | http://hdl.handle.net/10261/95475 | - |
dc.description.abstract | We report a systematic computational study of the structural and optoelectronic properties of unsaturated ZnO and ZnS nanoclusters with hexagonal prism structure, as a function of length and diameter. We computed the fundamental gap using density functional theory (DFT) in the framework of the ?SCF scheme and the optical gap by means of time-dependent DFT (TDDFT). We found that all ZnO nanostructures transform from wurtzite to graphitic phase. On the contrary, ZnS nanocrystals with diameters above ∼1 nm are found to transform to a zeolite BCT phase. These different structural properties reflect in a very different size dependence of the electronic and optical properties, with a strong discontinuity for ZnS particles. The correlation between morphology and optoelectronic properties is demonstrated by considering models of saturated clusters preserving the wurtzite phase. We additionally compared DFT/TDDFT results with many-body perturbation theory methods showing a general good agreement among the two techniques for this class of nanocrystals of the two materials. © 2012 American Chemical Society. | - |
dc.description.sponsorship | This work has been funded by the Italian Institute of Technology (IIT) under Project SEED “POLYPHEMO” and Regione Autonoma della Sardegna under L.R.7/2007. We acknowledge financial support from Spanish MEC (FIS2011-65702-C02-01), ACI-Promociona (ACI2009-1036), Grupos Consolidados UPV/EHU del Gobierno Vasco (IT-319-07), and the European Research Council Advanced Grant DYNamo (ERC-2010-AdG -proposal no. 267374). | - |
dc.publisher | American Chemical Society | - |
dc.relation | info:eu-repo/grantAgreement/EC/FP7/267374 | - |
dc.rights | closedAccess | - |
dc.title | Structural and optoelectronic properties of unsaturated ZnO and ZnS nanoclusters | - |
dc.type | artículo | - |
dc.identifier.doi | 10.1021/jp209756z | - |
dc.date.updated | 2014-04-14T10:36:06Z | - |
dc.description.version | Peer Reviewed | - |
dc.language.rfc3066 | eng | - |
dc.contributor.funder | Istituto Italiano di Tecnologia | - |
dc.contributor.funder | Regione Autonoma della Sardegna | - |
dc.contributor.funder | Ministerio de Educación y Ciencia (España) | - |
dc.contributor.funder | Eusko Jaurlaritza | - |
dc.contributor.funder | European Commission | - |
dc.identifier.funder | http://dx.doi.org/10.13039/501100000780 | es_ES |
dc.identifier.funder | http://dx.doi.org/10.13039/501100003086 | es_ES |
dc.identifier.funder | http://dx.doi.org/10.13039/501100009531 | es_ES |
dc.identifier.funder | http://dx.doi.org/10.13039/501100009873 | es_ES |
dc.type.coar | http://purl.org/coar/resource_type/c_6501 | es_ES |
item.fulltext | No Fulltext | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.cerifentitytype | Publications | - |
item.grantfulltext | none | - |
item.openairetype | artículo | - |
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