Spin-orbit effects in the photoabsorption of WAu12 and MoAu12: A relativistic time dependent density functional study (Articolo in rivista)

Type

• Prodotto della ricerca (Classe)
• Articolo in rivista (Classe)

Label

• Spin-orbit effects in the photoabsorption of WAu12 and MoAu12: A relativistic time dependent density functional study (Articolo in rivista) (literal)

Anno

• 2008-01-01T00:00:00+01:00 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi

• 10.1063/1.2884003 (literal)

Alternative label

• Stener, M; Nardelli, A; Fronzoni, G (2008)
  Spin-orbit effects in the photoabsorption of WAu12 and MoAu12: A relativistic time dependent density functional study
  in The Journal of chemical physics
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• Stener, M; Nardelli, A; Fronzoni, G (literal)

Pagina inizio

• 134307 -1 (literal)

Pagina fine

• 134307 - 9 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url

• http://jcp.aip.org/resource/1/jcpsa6/v128/i13/p134307_s1 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume

• 128 (literal)

Rivista

• ?The ?Journal of chemical physics (Rivista)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali

• 9 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo

• 13 (literal)

Note

• ISI Web of Science (WOS) (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

• \"[Stener, M.; Nardelli, A.; Fronzoni, G.] Univ Trieste, Dipartimento Sci Chim, I-34127 Trieste, Italy; [Stener, M.; Nardelli, A.; Fronzoni, G.] INSTM, Unita Trieste, Consorzio Interuniv Nazl Sci & Tecnol Mat, I-34127 Trieste, Italy; [Stener, M.; Fronzoni, G.] INFM DEMOCRITOS Natl Simulat Ctr, I-34127 Trieste, Italy (literal)

Titolo

• Spin-orbit effects in the photoabsorption of WAu12 and MoAu12: A relativistic time dependent density functional study (literal)

Abstract

• The electronic structure of both WAu12 and MoAu12 has been calculated at the density functional theory (DFT) level, employing the zero order regular approximation at the scalar relativistic level and including a spin-orbit coupling. The effect of the inclusion of the spin-orbit coupling is discussed, and the differences assigned to the nature of the encaged atom (W or Mo) are identified. Then, the excitation spectra of both clusters are calculated at the time-dependent DFT level, also in this case at both scalar relativistic and spin-orbit levels. The inclusion of spin-orbit coupling is mandatory for an accurate description in the low energy region. At higher energy, where the density of states is higher, the convoluted intensity can be properly described already at the scalar relativistic level. The consequences of the spin-orbit coupling on the excitation spectrum of the clusters indicate that while in WAu12 the lowest excitations are essentially shifted in energy with respect to the scalar relativistic results, in MoAu12, a dramatic splitting in many lines is actually predicted, revealing a quite different behavior of the two clusters. (literal)

Prodotto di

• Teoria, simulazione e progetto assistito dal calcolatore di materiali nanostrutturati (MD.P06.025.001) (Modulo)

Autore CNR

• GIOVANNA FRONZONI (Unità di personale esterno)
• MAURO STENER (Unità di personale esterno)

Insieme di parole chiave

• Keywords of "Spin-orbit effects in the photoabsorption of WAu12 and MoAu12: A relativistic time dependent density functional study" (Insieme di parole chiave)

Incoming links:

Autore CNR di

• GIOVANNA FRONZONI (Unità di personale esterno)
• MAURO STENER (Unità di personale esterno)

Prodotto

• Teoria, simulazione e progetto assistito dal calcolatore di materiali nanostrutturati (MD.P06.025.001) (Modulo)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi

• ?The ?Journal of chemical physics (Rivista)

Insieme di parole chiave di

• Keywords of "Spin-orbit effects in the photoabsorption of WAu12 and MoAu12: A relativistic time dependent density functional study" (Insieme di parole chiave)