Geometries and stabilities of Si8 clusters
Autor: | H. Kupka, K. Jug |
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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 |
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