DOI: 10.1063/1.1557179. Structure effects on the energetic, electronic, and magnetic properties of palladium nanoparticles

Structure effects on the energetic, electronic, and magnetic properties of palladium nanoparticles

10.1063/1.1557179

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A systematic investigation of palladium nanoparticles of up to 55 atoms (1.4 nm) has been conducted using density functional theory with a plane wave basis set. The stability of these nanoparticles increases with cluster size and dimensionality. It also depends strongly on the cluster structures through two factors, the coordination numbers of atoms and the strength of the single bonds. Both the energy gap between the highest occupied and the lowest unoccupied molecular orbitals and the magnetic moment change oscillatorily with cluster size. Furthermore, highly magnetic clusters tend to have large energy gaps. Analysis of the atom-resolved magnetic moment reveals that the local magnetism of a cluster depends mainly on the atomic bonding environments. A simple approach is proposed to predict relative stabilities of various structures for larger clusters. In addition, a structure factor is defined to correlate quantitatively various properties of the Pd clusters with their structures.

Bibliography

Zhang, W., Ge, Q., & Wang, L. (2003). Structure effects on the energetic, electronic, and magnetic properties of palladium nanoparticles. The Journal of Chemical Physics, 118(13), 5793â5801.

Authors 3

Wenqin Zhang (first)
Qingfeng Ge (additional)
Lichang Wang (additional)

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Dates

Type	When
Created	22 years, 5 months ago (March 20, 2003, 6:17 p.m.)
Deposited	1 year, 6 months ago (Feb. 7, 2024, 5:51 a.m.)
Indexed	1 month, 4 weeks ago (June 26, 2025, 3:25 a.m.)
Issued	22 years, 4 months ago (April 1, 2003)
Published	22 years, 4 months ago (April 1, 2003)
Published Print	22 years, 4 months ago (April 1, 2003)

Funders 0

None

BibTeX

@article{Zhang_2003, title={Structure effects on the energetic, electronic, and magnetic properties of palladium nanoparticles}, volume={118}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1557179}, DOI={10.1063/1.1557179}, number={13}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Zhang, Wenqin and Ge, Qingfeng and Wang, Lichang}, year={2003}, month=apr, pages={5793–5801} }

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