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Unexpected structures of the Au17 gold cluster: the stars are shining.
- Source :
-
Chemical Communications . 5/11/2022, Vol. 58 Issue 38, p5785-5788. 4p. - Publication Year :
- 2022
-
Abstract
- The Au17 gold cluster was experimentally produced in the gas phase and characterized by its vibrational spectrum recorded using far-IR multiple photon dissociation (FIR-MPD) of Au17Kr. DFT and coupled-cluster theory PNO-LCCSD(T)-F12 computations reveal that, at odds with most previous reports, Au17 prefers two star-like forms derived from a pentaprism added by two extra Au atoms on both top and bottom surfaces of the pentaprism, along with five other Au atoms each attached on a lateral face. A good agreement between calculated and FIR-MPD spectra indicates a predominant presence of these star-like isomers. Stabilization of a star form arises from strong orbital interactions of an Au12 core with a five-Au-atom string. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 13597345
- Volume :
- 58
- Issue :
- 38
- Database :
- Academic Search Index
- Journal :
- Chemical Communications
- Publication Type :
- Academic Journal
- Accession number :
- 156790404
- Full Text :
- https://doi.org/10.1039/d2cc00891b