DOI: 10.1063/1.2806993. Stability of small Pdn (n=1–7) clusters on the basis of structural and electronic properties: A density functional approach

Stability of small Pdn (n=1–7) clusters on the basis of structural and electronic properties: A density functional approach

10.1063/1.2806993

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Density functional calculations within the generalized gradient approximation have been used to investigate the lowest energy electronic and geometric structures of neutral, cationic, and anionic Pdn (n=1–7) clusters in the gas phase. In this study, we have examined three different spin multiplicities (M=1, 3, and 5) for different possible structural isomers of each neutral cluster. The calculated lowest energy structures of the neutral clusters are found to have multiplicities, M=1 for Pd1, Pd3, Pd5, Pd6, and Pd7, while M=3 for Pd2 and Pd4. We have also determined the lowest energy states of cationic and anionic Pdn (n=1–7) clusters, formed from the most stable neutral clusters, in three spin multiplicities (M=2, 4, and 6). Bond length, coordination number, binding energy, fragmentation energy, bond dissociation energy, ionization potential, electron affinity, chemical hardness, and electric dipole moment of the optimized clusters are compared with experimental and other theoretical results available in the literature. Based on these criteria, we predict the four-atom palladium cluster to be a magic-number cluster.

Bibliography

Kalita, B., & Deka, R. C. (2007). Stability of small Pdnâ(n=1â7) clusters on the basis of structural and electronic properties: A density functional approach. The Journal of Chemical Physics, 127(24).

Authors 2

Bulumoni Kalita (first)
Ramesh C. Deka (additional)

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Dates

Type	When
Created	17 years, 8 months ago (Dec. 26, 2007, 6:12 p.m.)
Deposited	1 year, 6 months ago (Feb. 20, 2024, 3:22 p.m.)
Indexed	1 month ago (July 30, 2025, 6:49 a.m.)
Issued	17 years, 8 months ago (Dec. 26, 2007)
Published	17 years, 8 months ago (Dec. 26, 2007)
Published Online	17 years, 8 months ago (Dec. 26, 2007)
Published Print	17 years, 8 months ago (Dec. 28, 2007)

Funders 0

None

BibTeX

@article{Kalita_2007, title={Stability of small Pdn (n=1–7) clusters on the basis of structural and electronic properties: A density functional approach}, volume={127}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.2806993}, DOI={10.1063/1.2806993}, number={24}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Kalita, Bulumoni and Deka, Ramesh C.}, year={2007}, month=dec }

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