Ab initio investigation of void stabilization: Oxygen in Nickel
Article first published online: 19 OCT 2004
Copyright © 1993 John Wiley & Sons, Inc.
International Journal of Quantum Chemistry
Supplement: Proceedings of the International Syposium on Atomic, Molecular, and Condensed Matter Theory and Computational Methods
Volume 48, Issue Supplement 27, pages 163–173, 13/20 March 1993
How to Cite
Boehm, R. C. and Banerjee, A. (1993), Ab initio investigation of void stabilization: Oxygen in Nickel. Int. J. Quantum Chem., 48: 163–173. doi: 10.1002/qua.560480819
- Issue published online: 19 OCT 2004
- Article first published online: 19 OCT 2004
- Manuscript Received: 6 APR 1993
We have used the ab initio technique of UHF/LANL 1 MB to study the interactions between absorbed oxygen atoms and molecules with their host nickel lattice. The host lattice is approximated by a small cluster of nickel atoms that are arranged as face-centered-cubic, except for a tubular void described by the absence of three or four lattice elements. The oxygen absorbates are placed, one at time, within this cavity. We conclude that, for tubular cavities, the interaction between the nickel lattice and the oxygen absorbates is stronger than the interactions between pairs of oxygen atoms, suggesting that the absorbates are mostly atomic (as apposed to diatomic) in character, while the (energetically) most preferred number of oxygen atoms to reside inside an n-site, tubular hollow of nickel is simply (n − 1). © 1993 John Wiley & Sons, Inc.