Unexpected structures of the Au 17 gold cluster: the stars are shining

Unexpected structures of the Au 17 gold cluster: the stars are shining

The Au 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 Au Kr. DFT and coupled-cluster theory PNO-LCCSD(T)-F12 computations reveal that, at odds with most previous reports, Au prefe...

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Veröffentlicht in:Chemical communications (Cambridge, England) England), 2022-05, Vol.58 (38), p.5785-5788
Hauptverfasser: Nhat, Pham Vu, Si, Nguyen Thanh, Kiselev, Vitaly G, Fielicke, André, Pham, Hung Tan, Nguyen, Minh Tho
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container_issue 38
container_start_page 5785
container_title Chemical communications (Cambridge, England)
container_volume 58
creator Nhat, Pham Vu
Si, Nguyen Thanh
Kiselev, Vitaly G
Fielicke, André
Pham, Hung Tan
Nguyen, Minh Tho
description The Au 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 Au Kr. DFT and coupled-cluster theory PNO-LCCSD(T)-F12 computations reveal that, at odds with most previous reports, Au 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 Au core with a five-Au-atom string.
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title Unexpected structures of the Au 17 gold cluster: the stars are shining
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