Ab initio study of cubyl chains and networks

Valencia, F.; Romero, AH; Kiwi, M.; Ramirez R.; Toro-Labbe, A

Abstract

The spatial arrangements and physical properties of one- and two-dimensional structures, based on the amazing cubane (C8H 8) molecule, are investigated in detail. In particular, we compute the electronic structure, both by first principle calculations and by semiempirical methods. The elastic and vibrational properties are evaluated as well. All these results are compared with those of the single cubane molecule, in order to elucidate the influence of dimensionality. © 2004 American Institute of Physics.

Más información

Título según WOS: Ab initio study of cubyl chains and networks
Título según SCOPUS: Ab initio study of cubyl chains and networks
Título de la Revista: JOURNAL OF CHEMICAL PHYSICS
Volumen: 121
Número: 18
Editorial: AIP Publishing
Fecha de publicación: 2004
Página de inicio: 9172
Página final: 9177
Idioma: English
DOI:

10.1063/1.1805492

Notas: ISI, SCOPUS