✦ LIBER ✦

A theoretical study of the electronic structure of transition-element carbides MnC (M=Fe, Ni, Cu, n=1, 5; and M=Ti, n=1, 7) and their interactions with an O atom by DFT methods

✍ Scribed by Ramón M. Sosa; Patricia Gardiol; Gerardo Beltrame

Publisher: John Wiley and Sons
Year: 1997
Tongue: English
Weight: 157 KB
Volume: 65
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1997)65:5<919::aid-qua55>3.0.co;2-q

No coin nor oath required. For personal study only.

✦ Synopsis

Electronic structures and properties of carbides MC, M C M s 5 . Ž . Fe, Ni, Cu , and TiC and Ti C were studied using density functional methods DF , 7 7 7

chosen. Optimization of the position of the C atom in the cluster, dissociation energies, distribution of charges in the molecule, and dipolar moments were also analyzed, and