Cohesive Mechanism and Structure of Cluster-Assembled Solid <math>Al 12C </math>

Nota de FísicaPublicado

Cohesive Mechanism and Structure of Cluster-Assembled Solid $<math>Al _{12}C </math>$

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}C \,\!</math>, and its electronic structures and stability have been studied in the framework of the density functional theory and ''ab-initio'' molecular-dynamics. We find that <math>Al _{12}C \,\!</math> clusters are condensed by van der Waals force, with a very small cohesive energy of 1.1 eV. A significant energy gap exists in solid, which suggests that it can be a novel semiconductor. The combined steepest descent calculations show that upon the formation of solid, the relaxation of atomic distances of the <math>Al _{12}C \,\!</math> cluster is very small. The stability of the <math>Al _{12}C \,\!</math> solid is also confirmed by a dynamical simulation at low temperature.
Ano: 1996
Número: CBPF-NF-030/96
Vínculo com tese: Não
Vínculo com bolsa: Não