Geometries and stabilities of Si8 clusters

Autor: H. Kupka, K. Jug
Rok vydání: 1989
Předmět:
Zdroj: Zeitschrift f�r Physik D Atoms, Molecules and Clusters. 13:301-306
ISSN: 1434-6079
0178-7683
DOI: 10.1007/bf01398897
Popis: The relative stabilities of eight-atom Si clusters were calculated with the semiempirical MO method SINDO1. With the aid of the group theoretical concept of kernels and epikernels, stationary points ofD2d, C2v andCs symmetry on the potential energy surface near the unstable cube were found. Apart from these stationary points which adopt epikernel symmetries, aD4d stationary point not derivable from group theory is possible in configuration space. The cubic array with eight equivalent atoms can be classified as a diradical.
Databáze: OpenAIRE