Please use this identifier to cite or link to this item:
http://hdl.handle.net/2445/10851
Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Sousa Romero, Carmen | cat |
dc.contributor.author | Graaf, Coen de | cat |
dc.contributor.author | Illas i Riera, Francesc | cat |
dc.contributor.author | Barriuso, M. T. | cat |
dc.contributor.author | Aramburu, J. A. | cat |
dc.contributor.author | Moreno Sereno, Mauricio | cat |
dc.date.accessioned | 2010-01-25T11:53:52Z | - |
dc.date.available | 2010-01-25T11:53:52Z | - |
dc.date.issued | 2000 | cat |
dc.identifier.issn | 0163-1829 | cat |
dc.identifier.uri | http://hdl.handle.net/2445/10851 | - |
dc.description.abstract | The optical-absorption spectrum of a cationic Ag0 atom in a KCl crystal has been studied theoretically by means of a series of cluster models of increasing size. Excitation energies have been determined by means of a multiconfigurational self-consistent field procedure followed by a second-order perturbation correlation treatment. Moreover results obtained within the density-functional framework are also reported. The calculations confirm the assignment of bands I and IV to transitions of the Ag-5s electron into delocalized states with mainly K-4s,4p character. Bands II and III have been assigned to internal transitions on the Ag atom, which correspond to the atomic Ag-4d to Ag-5s transition. We also determine the lowest charge transfer (CT) excitation energy and confirm the assignment of band VI to such a transition. The study of the variation of the CT excitation energy with the Ag-Cl distance R gives additional support to a large displacement of the Cl ions due to the presence of the Ag0 impurity. Moreover, from the present results, it is predicted that on passing to NaCl:Ag0 the CT onset would be out of the optical range while the 5s-5p transition would undergo a redshift of 0.3 eV. These conclusions, which underline the different character of involved orbitals, are consistent with experimental findings. The existence of a CT transition in the optical range for an atom inside an ionic host is explained by a simple model, which also accounts for the differences with the more common 3d systems. The present study sheds also some light on the R dependence of the s2-sp transitions due to s2 ions like Tl+. | eng |
dc.format.extent | 10 p. | cat |
dc.format.mimetype | application/pdf | eng |
dc.language.iso | eng | eng |
dc.publisher | The American Physical Society | eng |
dc.relation.isformatof | Reproducció digital del document publicat en format paper, proporcionada per PROLA i http://dx.doi.org/10.1103/PhysRevB.62.13366 | cat |
dc.relation.ispartof | Physical Review B, 2000, vol. 62, núm. 20, p. 13366-13375 | eng |
dc.relation.uri | http://dx.doi.org/10.1103/PhysRevB.62.13366 | - |
dc.rights | (c) The American Physical Society, 2000 | eng |
dc.source | Articles publicats en revistes (Ciència dels Materials i Química Física) | - |
dc.subject.classification | Espectres d'absorció | cat |
dc.subject.classification | Excitació nuclear | cat |
dc.subject.classification | Teoria del funcional de densitat | cat |
dc.subject.classification | Química computacional | cat |
dc.subject.classification | Propietats òptiques | eng |
dc.subject.other | Absorption spectra | eng |
dc.subject.other | Nuclear excitation | eng |
dc.subject.other | Density functional theory | eng |
dc.subject.other | Computational chemistry | eng |
dc.subject.other | Optical properties | eng |
dc.title | Neutral atoms in ionic lattices: Excited states of KCl:Ag(0) | eng |
dc.type | info:eu-repo/semantics/article | eng |
dc.type | info:eu-repo/semantics/publishedVersion | - |
dc.identifier.idgrec | 169727 | cat |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | - |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
169727.pdf | 340.69 kB | Adobe PDF | View/Open |
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.