Density-Functional and ab initio computational studies of palladium clusters
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 263–268, 13/20 March 1993
How to Cite
Seminario, J. M., Concha, M. C. and Politzer, P. (1993), Density-Functional and ab initio computational studies of palladium clusters. Int. J. Quantum Chem., 48: 263–268. doi: 10.1002/qua.560480828
- Issue published online: 19 OCT 2004
- Article first published online: 19 OCT 2004
- Manuscript Received: 15 MAR 1993
Nonlocal density-functional and correlated ab initio methods have been used to compute singlet–triplet separations for the Pd atom and Pd2, as well as the dissociation energies of the latter in its ground and first excited states. The results are in good agreement with the available experimental data and with other high-level calculations. Single-point local density-functional computations were carried out for Pd clusters up to Pd22 (1012 electrons). The interaction energy per PdPd bond appears to be approaching a limiting value for Pd22. © 1993 John Wiley & Sons, Inc.