Molecular Cluster Approach to the Electronic Structure and the Bonding Mechanism for Impurity Carbon Atom in Titanium Metal and for Titanium Monocarbide

Abstract

Theoretical studies of the localized electronic structure and the bonding mechanism around impurity carbon atoms in titanium metal and for titanium monocarbide are made using the Hartree-Fock-Slater molecular cluster model. Orbital energies and results of Mulliken’s population analysis are presented for Ti₁₈, Ti₁₈C and Ti₁₄C₁₃ clusters. Density-of-states curves for the Ti₁₄C₁₃ cluster are in good agreement with the photoelectron and soft X-ray spectra. Overlap populations are used to discuss the covalent bonding in these clusters. The effect of self-consistency for Ti₁₄C₁₃ cluster is also investigated.