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

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.