DOI: 10.1063/1.1367381. Geometry, electronic structure, and energetics of copper-doped aluminum clusters

Geometry, electronic structure, and energetics of copper-doped aluminum clusters

10.1063/1.1367381

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Using density functional theory and generalized gradient approximation for exchange-correlation potential, we have calculated the equilibrium geometries and energetics of neutral and negatively charged AlnCu (n=11,12,13,14) clusters. Unlike the alkali atom-doped aluminum clusters in the same size range, the copper atom resides inside the aluminum cluster cage. Furthermore, the 3d and 4s energy levels of Cu hybridize with the valence electrons of Al causing a redistribution of the molecular orbital energy levels of the Aln clusters. However, this redistribution does not affect the magic numbers of AlnCu clusters that could be derived by assuming that Cu donates one electron to the valence levels of Aln clusters. This behavior, brought about by the smaller size and large ionization potential of the copper atom, contributes to the anomalous properties of AlnCu− anions: Unlike AlnX− (X=alkali atom), the mass ion intensities of AlnCu− are similar to those of Aln−. The calculated adiabatic electron affinities are also in very good agreement with experiment.

Bibliography

Khanna, S. N., Ashman, C., Rao, B. K., & Jena, P. (2001). Geometry, electronic structure, and energetics of copper-doped aluminum clusters. The Journal of Chemical Physics, 114(22), 9792â9796.

Authors 4

S. N. Khanna (first)
C. Ashman (additional)
B. K. Rao (additional)
P. Jena (additional)

References 22 Referenced 51

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 10:17 a.m.)
Deposited	1 year, 6 months ago (Feb. 5, 2024, 3:32 p.m.)
Indexed	2 months, 2 weeks ago (June 9, 2025, 7:25 a.m.)
Issued	24 years, 2 months ago (June 8, 2001)
Published	24 years, 2 months ago (June 8, 2001)
Published Print	24 years, 2 months ago (June 8, 2001)

Funders 0

None

BibTeX

@article{Khanna_2001, title={Geometry, electronic structure, and energetics of copper-doped aluminum clusters}, volume={114}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1367381}, DOI={10.1063/1.1367381}, number={22}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Khanna, S. N. and Ashman, C. and Rao, B. K. and Jena, P.}, year={2001}, month=jun, pages={9792–9796} }

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