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Vibrational distortions of the Au7+ hexagonal cluster

Published online by Cambridge University Press:  11 July 2013

J. R. Soto ,
B. Molina  and
J. J. Castro
J. R. Soto
Affiliation:
Facultad de Ciencias, Universidad Nacional Autónoma de México, Apdo. Postal 70- 646, 04510 México, D.F.
B. Molina
Affiliation:
Facultad de Ciencias, Universidad Nacional Autónoma de México, Apdo. Postal 70- 646, 04510 México, D.F.
J. J. Castro
Affiliation:
Departamento de Física, CINVESTAV del IPN, Apdo. Postal 14-740, 07000 México D.F. México
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Abstract

The study of the 2D-3D structural transition in Au7+ nanocluster as a function of the number of gold atoms has been a long standing problem due to contradictory results between experiments, that show a 2D structure, and some theoretical results predicting 3D. We present a theoretical analysis, based on the pseudo Jahn-Teller effect that explains the origin of the 2D-3D structural transition controversy. It is shown that the usually assumed 2D non-degenerate ground state cluster structure with D6h symmetry is unstable due to a vibronic coupling between the ground state and one excited state, producing a puckering effect ending in a 3D stable structure with D3d symmetry. This structure presents the same surface area than the 2D, being therefore compatible with ion mobility experimental results. We discuss the effect of symmetry breaking on the Raman, IR and UV-vis spectra, which might indicate some possible sensor capabilities for this subnanometric cluster. The study is based on scalar relativistic and time-dependent DFT calculations in the Zero Order Regular Approximation (ZORA).

Keywords

Aunanostructureelectronic structure
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1548: Symposium N – Nanomaterials in the Subnanometer-Size Range , 2013 , mrss13-1548-n03-06
Copyright
Copyright © Materials Research Society 2013 

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