Quantum chemical study of small palladium clusters

Irena Efremenko, Moshe Sheintuch*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

55 Scopus citations

Abstract

The extended Hückel method with an electrostatic two-body correction has been used to find the structure of small Pdn clusters for n=2-13. Twins formation, with metal-metal bond lengths slightly smaller than those of bulk palladium, was found to be the preferential direction for cluster growth in the absence of external field. In accordance with the experimental results, these close-packed particles show a significant split in the valence d-zone. The energetic gap between HOMO and LUMO narrows from 3.217 to 0.68 eV as the cluster grows from two to 13 atoms. The LUMO has a bonding character toward Pd-Pd bonds, whereas HOMO is antibonding, so one can suggest that both donating and accepting interactions are favorable for strengthening of clusters. Occupation of 5s and 5p orbitals increases during cluster growth, while the net charge on the outer atoms remains very small. The results obtained for two to six atomic clusters are in good agreement with first principle calculations. Very close similarity with Rh cluster growth was observed.

Original languageEnglish
Pages (from-to)148-158
Number of pages11
JournalSurface Science
Volume414
Issue number1-2
DOIs
StatePublished - 11 Sep 1998
Externally publishedYes

Keywords

  • Clusters
  • Palladium
  • Semi-empirical models and model calculations

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