Article ISI SCOPUS
JOURNAL OF CHEMICAL PHYSICS  (2002)

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

Jaque, P; Toro-Labbe, A

Abstract

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.

Más información

Título según WOS: Characterization of copper clusters through the use of density functional theory reactivity descriptors
Título según SCOPUS: Characterization of copper clusters through the use of density functional theory reactivity descriptors
Título de la Revista: JOURNAL OF CHEMICAL PHYSICS
Volumen: 117
Número: 7
Editorial: AIP Publishing
Fecha de publicación: 2002
Página de inicio: 3208
Página final: 3218
Idioma: English
URL: http://scitation.aip.org/content/aip/journal/jcp/117/7/10.1063/1.1493178
DOI:

10.1063/1.1493178
Notas: ISI, SCOPUS