Unexpected structures of the Au17 gold cluster: the stars are shining

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...

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Published in:Chemical communications (Cambridge, England) England), 2022-05, Vol.58 (38), p.5785-5788
Main Authors: Pham, Vu Nhat, Nguyen Thanh Si, Kiselev, Vitaly G, Fielicke, André, Hung Tan Pham, Nguyen, Minh Tho
Format: Article
Language:English
Subjects:
Clusters
Gold
Pentaprisms
Vapor phases
Vibrational spectra
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container_title Chemical communications (Cambridge, England)
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creator Pham, Vu Nhat
Nguyen Thanh Si
Kiselev, Vitaly G
Fielicke, André
Hung Tan Pham
Nguyen, Minh Tho
description 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.
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subjects Clusters
Gold
Pentaprisms
Vapor phases
Vibrational spectra
title Unexpected structures of the Au17 gold cluster: the stars are shining
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