ChemInform Abstract: Theoretical Study of Electronic Properties of Zintl Phase KSi.

Abstract

Theoretical Study of Electronic Properties of Zintl Phase KSi.-The electronic properties of the title compound are studied by the ab initio pseudopotential method. This Zintl compound acts as a reagent in the synthesis of Si nanoclusters. The structure consists of isolated Si 4 tetrahedra with the K atoms situated above each face. KSi crystallizes in the cubic space group P43m. The dominant bonding between Si atoms is not the covalent bonding of sp 3 hybridized orbitals, as found in diamond-type Si, but is rather a mutual overlap of s-and p-like mixed atomic states from each Si atom. -(YANG, L. H.; CONSORTE, CHARLES D.; FONG, C. Y.; PASK, J. E.; NABIGHIAN, E.; KAUZLARICH, SUSAN M.; NELSON, J. S.; Chem. Mater. 10 (1998) 12, 4025-4029; Dep. Phys., Univ. Calif., Davis, CA 95616, USA; EN)