The Structure and Stability of Cluster-Assembled Solid <math>Al12Si:</math> A First Principle Study

Nota de FísicaPublicado

The Structure and Stability of Cluster-Assembled Solid $<math>Al_{12}Si:</math>$ A First Principle Study

X.G. Gong

1996

Autores: X.G. Gong
Tipo: Nota de Física
Status: Publicado
Data de publicação: 1996
Descrição: We have proposed a possible crystal structure for the cluster-assembled solid <math>Al_{12}Si\,\!</math> and its properties have been studied by first principles methods. We find that <math>Al_{12}Si\,\!</math> clusters can be condensed as a van der Waals solid with a small cohesive energy of 1.06 eV, and there is an energy gap of 1.4 eV which indicates that <math>Al_{12}Si\,\!</math> solid can be a semiconductor. The stability of <math>Al_{12}Si\,\!</math> solid is confirmed by performing ''ab-initio'' molecular-dynamics simulations.
Ano: 1996
Número: CBPF-NF-032/96
Vínculo com tese: Não
Vínculo com bolsa: Não