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

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

doi:10.1039/d2cc00891b

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

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Fielicke, André
Molecular Physics, Fritz Haber Institute, Max Planck Society;

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Nhat, P. V., Si, N. T., Kiselev, V. G., Fielicke, A., Pham, H. T., & Nguyen, M. T. (2022). Unexpected structures of the Au₁₇ gold cluster: the stars are shining. Chemical Communications, 58(38), 5785-5788. doi:10.1039/d2cc00891b.

Cite as: https://hdl.handle.net/21.11116/0000-000A-65FE-7

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.