On the Ground State of Pd.
First-principles electronic structure calculations within a gradient corrected density functional formalism have been carried out to investigate the electronic structure and magnetic properties of Pd clusters. It is shown that a bilayer ground-state structure that can be regarded as a relaxed bulk f...
| Publicado en: | Journal of the American Chemical Society Vol. 133; no. 31; pp. 12192 - 12197 |
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| Autores principales: | , , , , , |
| Formato: | Artículo |
| Publicado: |
American Chemical Society
8/10/2011
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| Materias: | |
| Acceso en línea: | Ver este registro en EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=64445524&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 64445524 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 00027863 ACS jtl: Journal of the American Chemical Society issn: 00027863 maglogo: N pubinfo: dt: 8/10/2011 vid: 133 iid: 31 pid: 997 pub: American Chemical Society artinfo: ui: 64445524 10.1021/ja203889r ppf: 12192 ppct: 5 formats: tig: atl: On the Ground State of Pd. aug: au: Köster, Andreas M. Calaminici, Patrizia Orgaz, Emilio Roy, Debesh R. Reveles, José Ulises Khanna, Shiv N. affil: Departamento de Química, Cinvestav, Avenida Instituto Politécnico Nacional 2508 A.P. 14-740, México D.F. 07000, México Departamento de Física y Química Teórica, Facultad de Química, Universidad Nacional Autnoma de México, CP 04510, México .F., México Department of Physics, Virginia Commonwealth University, Richmond, Virginia 23284-2000, United States su: Palladium Electronic structure Magnetic properties Density functionals Molecular orbitals sug: subj: Palladium Electronic structure Magnetic properties Density functionals Molecular orbitals ab: First-principles electronic structure calculations within a gradient corrected density functional formalism have been carried out to investigate the electronic structure and magnetic properties of Pd clusters. It is shown that a bilayer ground-state structure that can be regarded as a relaxed bulk fragment is most compatible with the experimental results from Stern-Gerlach measurements. An icosahedral structure, considered to be the ground state in numerous previous studies, is shown to be around 0.14 eV above the ground state. A detailed analysis of the molecular orbitals reveals the near degeneracy of the bilayer or icosahedral structures is rooted in the stabilization by p- or d-like cluster orbitals. The importance of low-lying spin states in controlling the electronic and magnetic properties of the cluster is highlighted. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2011 holdings: @attributes: islocal: N |
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