DENSITY-FUNCTIONAL AND AB-INITIO COMPUTATIONAL STUDIES OF PALLADIUM CLUSTERS Academic Article uri icon

abstract

  • Nonlocal densityfunctional and correlated ab initio methods have been used to compute singlettriplet 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 highlevel calculations. Singlepoint local densityfunctional 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. Copyright 1993 John Wiley & Sons, Inc.

published proceedings

  • INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

author list (cited authors)

  • SEMINARIO, J. M., CONCHA, M. C., & POLITZER, P.

citation count

  • 8

complete list of authors

  • SEMINARIO, JM||CONCHA, MC||POLITZER, P

publication date

  • March 1993

publisher