A Dirac molecular orbital study for encapsulated heavy transition metals within ytrium cluster iodides

Ramiro Arratia-Pérez, Lucía Hernández-Acevedo

Resultado de la investigación: Contribución a una revistaArtículorevisión exhaustiva

2 Citas (Scopus)

Resumen

Dirac molecular orbital calculations (DSW-Xα) on the octahedral RuY6I12 2- and OsY6I12 2- clusters are reported. The calculated valence relativistic density of states clearly indicates that spin-orbit interaction is strongly acting on each constituent atom of both clusters, thus broadening the cluster valence bands. The interstitial Ru and Os atoms acquire and provide electrons and orbitals for bonding interactions with the cubooctahedral Y6I12 cage. The calculated charge distributions indicate that these clusters could be formulated as Ru-0.968Y6 +0.458I12 -0.315 and Os-1.028Y6 +0.524I12 -0.343, respectively.

Idioma originalInglés
Páginas (desde-hasta)163-167
Número de páginas5
PublicaciónChemical Physics Letters
Volumen247
N.º1-2
DOI
EstadoPublicada - 15 dic 1995

Áreas temáticas de ASJC Scopus

  • Física y astronomía (todo)
  • Química física y teórica

Huella

Profundice en los temas de investigación de 'A Dirac molecular orbital study for encapsulated heavy transition metals within ytrium cluster iodides'. En conjunto forman una huella única.

Citar esto