金团簇的意外结构：星光闪耀。

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

作者信息

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

机构信息

Department of Chemistry, Can Tho University, Can Tho, Vietnam.

Novosibirsk State University, 1 Pirogova Str., 630090 Novosibirsk, Russia.

出版信息

Chem Commun (Camb). 2022 May 10;58(38):5785-5788. doi: 10.1039/d2cc00891b.

DOI:10.1039/d2cc00891b

PMID:35451431

Abstract

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 AuKr. 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.

摘要

金原子团簇是在气相中通过实验制备的，并通过使用金氪的远红外多光子解离（FIR-MPD）记录其振动光谱进行表征。密度泛函理论（DFT）和耦合簇理论PNO-LCCSD(T)-F12计算表明，与大多数先前的报道不同，金更倾向于两种星状结构，它们是由一个五棱柱衍生而来，在五棱柱的顶面和底面各添加两个额外的金原子，同时在五个侧面上各附着一个金原子。计算光谱与FIR-MPD光谱之间的良好一致性表明这些星状异构体占主导地位。星状结构的稳定性源于金核与一个由五个金原子组成的链之间强烈的轨道相互作用。