Molecular Cluster Approach to the Electronic Structure and the Bonding Mechanism for Impurity Carbon Atom in Titanium Metal and for Titanium Monocarbide
1977 年 18 巻 1 号 p. 31-38
詳細
1977 年 18 巻 1 号 p. 31-38
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.
