Abstract
The structural and electronic effects of isoelectronic substitution by Ag and Cu atoms on gold cluster anions in the size range between 13 and 15 atoms are studied using a combination of photoelectron spectroscopy and first-principles density functional calculations. The most stable structures of the doped clusters are compared with those of the undoped Au clusters in the same size range. The joint experimental and theoretical study reveals a new C3v symmetric isomer for Au13−, which is present in the experiment, but has hitherto not been recognized. The global minima of Au14− and Au15− are resolved on the basis of comparison between experiment and newly computed photoelectron spectra that include spin-orbit effects. The coexistence of two isomers for Au15− is firmly established with convincing experimental evidence and theoretical calculations. The overall effect of the isoelectronic substitution is minor on the structures relative to those of the undoped clusters, except that the dopant atoms tend to lower the symmetries of the doped clusters.
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(2009)- See supplementary material at http://dx.doi.org/10.1063/1.3533443 for more information on Cartesian coordinates of low-lying isomers shown in Figs. 4–6.
Dates
Type | When |
---|---|
Created | 14 years, 6 months ago (Feb. 2, 2011, 6:24 p.m.) |
Deposited | 2 years ago (Aug. 4, 2023, 2:03 a.m.) |
Indexed | 4 weeks ago (July 30, 2025, 6:55 a.m.) |
Issued | 14 years, 6 months ago (Feb. 1, 2011) |
Published | 14 years, 6 months ago (Feb. 1, 2011) |
Published Online | 14 years, 6 months ago (Feb. 1, 2011) |
Published Print | 14 years, 6 months ago (Feb. 7, 2011) |
Funders
1
National Science Foundation
10.13039/100000001
Region: Americas
gov (National government)
Labels
4
- U.S. National Science Foundation
- NSF
- US NSF
- USA NSF
Awards
3
- CHE-1036387
- EPS-1010094
- DMR-0820521
@article{Pal_2011, title={Structure evolution of gold cluster anions between the planar and cage structures by isoelectronic substitution: Aun− (n = 13–15) and MAun− (n = 12–14; M = Ag, Cu)}, volume={134}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.3533443}, DOI={10.1063/1.3533443}, number={5}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Pal, Rhitankar and Wang, Lei-Ming and Huang, Wei and Wang, Lai-Sheng and Zeng, Xiao Cheng}, year={2011}, month=feb }