Band Structure and Chemical Bond in ThX Compounds

Abstract

The band structure of metallic Th and NaCl-type ThX (X=C, N, P, S) compounds were calculated by tight-binding method, with the parametrization improvement. Values of two-center parameters chosen so as to fit the result for Th given by Gupta & Loucks were found to be very close to two-center integrals with a suitable integration range. Applying this method for evaluating parameters, the band structures for ThX compounds were also computed. Population analysis to determine the electron populations in each orbital based on the results obtained by the method indicated that for all compounds calculated the occupied states consist mainly of σ type bonding between metalloid p and Th d_r as well as bonding between π and Th d_ϵ.

KEYWORDS:

• thorium compounds
• band structure
• chemical bonds
• thorium