Issue 30, 2016

Transition from exohedral to endohedral structures of AuGen (n = 2–12) clusters: photoelectron spectroscopy and ab initio calculations

Abstract

Gold-doped germanium clusters, AuGen (n = 2–12), were investigated by using anion photoelectron spectroscopy in combination with ab initio calculations. Their geometric structures were determined by comparison of the theoretical calculations with the experimental results. The results show that the most stable isomers of AuGen with n = 2–10 are all exohedral structures with the Au atom capping the vertex, edge or face of Gen clusters, while AuGe11 is found to be the critical size of the endohedral structure. Interestingly, AuGe12 has an Ih symmetric icosahedral structure with the Au atom located at the center. The molecular orbital analysis of the AuGe12 cluster suggests that the interactions between the 5d orbitals of the Au atom and the 4s4p hybridized orbitals of the Ge atoms may stabilize the Ih symmetric icosahedral cage and promote the Au atom to be encapsulated in the cage of Ge12. The NICS(0) and NICS(1) values are calculated to be −143.7 ppm and −36.3 ppm, respectively, indicating that the icosahedral AuGe12 cluster is significantly aromatic.

Graphical abstract: Transition from exohedral to endohedral structures of AuGen− (n = 2–12) clusters: photoelectron spectroscopy and ab initio calculations

Supplementary files

Article information

Article type
Paper
Submitted
18 Jan 2016
Accepted
24 Mar 2016
First published
24 Mar 2016

Phys. Chem. Chem. Phys., 2016,18, 20321-20329

Transition from exohedral to endohedral structures of AuGen (n = 2–12) clusters: photoelectron spectroscopy and ab initio calculations

S. Lu, L. Hu, X. Xu, H. Xu, H. Chen and W. Zheng, Phys. Chem. Chem. Phys., 2016, 18, 20321 DOI: 10.1039/C6CP00373G

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