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

Pham Vu Nhat, Nguyen Thanh Si, Vitaly G. Kiselev, André Fielicke, Hung Tan Pham, Minh Tho Nguyen

Research output: Contribution to journalArticlepeer-review

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.

Original languageEnglish
Pages (from-to)5785-5788
Number of pages4
JournalChemical Communications
Volume58
Issue number38
Early online date4 Apr 2022
DOIs
Publication statusE-pub ahead of print - 4 Apr 2022

OECD FOS+WOS

  • 2.05 MATERIALS ENGINEERING
  • 2.04 CHEMICAL ENGINEERING
  • 1.04 CHEMICAL SCIENCES

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