Characterization of copper clusters through the use of density functional theory reactivity descriptors

Pablo Jaque, Alejandro Toro-Labbé

Resultado de la investigación: Contribución a una revistaArtículorevisión exhaustiva

180 Citas (Scopus)

Resumen

A study was conducted on small neutral copper clusters at the B3PW91 level of theory combined with pseudopotentials. The results of geometry, binding energy, and ionization potential showed good agreement with experimental and other theoretical data. As such, it was found that clusters with an even number of copper atoms were more stable than clusters with an odd number of atoms.

Idioma originalInglés
Páginas (desde-hasta)3208-3218
Número de páginas11
PublicaciónJournal of Chemical Physics
Volumen117
N.º7
DOI
EstadoPublicada - 15 ago 2002

Áreas temáticas de ASJC Scopus

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

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