𝔖 Bobbio Scriptorium
✦   LIBER   ✦

A theoretical investigation of the electronic structure and the chemical bonding for perovskite-type Ti3AIN

✍ Scribed by D. Vogtenhuber-Pawelczak; P. Herzig

Publisher
Elsevier Science
Year
1992
Tongue
English
Weight
710 KB
Volume
99
Category
Article
ISSN
0022-4596

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

Theoretical investigation of electronic
Theoretical investigation of electronic structure and ESR hyperfine parameters for the CuH+ molecule
✍ Tapan K. Ghanty; Ernest R. Davidson πŸ“‚ Article πŸ“… 2000 πŸ› John Wiley and Sons 🌐 English βš– 235 KB πŸ‘ 2 views

The electronic structure of CuH q is investigated with the aid of Hartree᎐Fock, density functional, coupled-cluster, and configuration interaction methods using an extended basis set. The energy of the ground state of CuH q is calculated over a range of Cu-H bond lengths. More than one solution is o

Influence of the Metal–Metal Sigma Bondi
Influence of the Metal–Metal Sigma Bonding on the Structures and Physical Properties of the Hexagonal Perovskite-Type Sulfides Sr9/8TiS3, Sr8/7TiS3, and Sr8/7[Ti6/7Fe1/7]S3
✍ O Gourdon; E Jeanneau; M Evain; S Jobic; R Brec; H.-J Koo; M.-H Whangbo πŸ“‚ Article πŸ“… 2001 πŸ› Elsevier Science 🌐 English βš– 414 KB

chains of Sr 9/8 TiS 3 and Sr 8/7 TiS 3 contain oligomer units (Oh) n (n ‫؍‬ 4, 5) made up of face-sharing TiS 6 octahedra (Oh). Given the (TiS 3 ) chains aligned along the z direction, the only occupied d-block levels of each (TiS 3 ) chain are the most sigma bonding level of each (Oh) n oligomer,