Ab initio and anion photoelectron study of AunRhm (n = 1–7, m = 1–2) clusters

Fernando Buendía; Marcela R. Beltrán; Xinxing Zhang; Gaoxiang Liu; Allyson Buytendyk; Kit Bowen

doi:10.1039/C5CP00115C

Ab initio and anion photoelectron study of Au_nRh_m (n = 1–7, m = 1–2) clusters

Fernando Buendía,^a Marcela R. Beltrán,*^a Xinxing Zhang,^b Gaoxiang Liu,^b Allyson Buytendyk^b and Kit Bowen^b

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* Corresponding authors

^a Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Circ. ext. s/n Apdo. Postal 70-360, C.P. 04510, México D.F., Mexico
E-mail: mbeltran@unam.mx
Tel: +52 55 5622 4624

^b Department of Chemistry, Johns Hopkins University, Baltimore, USA

Abstract

Anion photoelectron spectroscopy (PES) and ab initio calculations have been used to identify the unique structural, electronic, and magnetic properties of both neutral and anionic binary Au_nRh_m (n = 1–7 and m = 1–2) clusters in vacuo. Negative ion photoelectron spectra are presented with electron binding energies measured up to 3.493 eV. We discuss our computational results in the context of the PES experiment, in which the calculated electron affinities and vertical detachment energies are in good agreement with the measured values. Theoretically, we investigate the low-lying energy structures and the spin isomers of each neutral, anionic and cationic species. The PES spectra, binding energies, fragmentation energy, electron affinities, vertical and adiabatic detached energies, HOMO–LUMO (H–L) gaps and vibrational spectra are presented and discussed. Our results show that the characteristic planarity for gold clusters is preserved for many of the bimetallic clusters. This study is therefore compared with the case of pure gold for which ample experimental and theoretical data are available. Both experimental and theoretical results obtained here are compared and discussed with previous theoretical studies on the same systems.

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The article was received on 08 Jan 2015, accepted on 13 Mar 2015 and first published on 16 Mar 2015

Article type: Paper

DOI: 10.1039/C5CP00115C

Author version available: Download Author version (PDF)

Citation: Phys. Chem. Chem. Phys., 2015,17, 28219-28227

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Ab initio and anion photoelectron study of Au_nRh_m (n = 1–7, m = 1–2) clusters

F. Buendía, M. R. Beltrán, X. Zhang, G. Liu, A. Buytendyk and K. Bowen, Phys. Chem. Chem. Phys., 2015, 17, 28219
DOI: 10.1039/C5CP00115C
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Physical Chemistry Chemical Physics

Ab initio and anion photoelectron study of Au_nRh_m (n = 1–7, m = 1–2) clusters

Abstract

Supplementary files

Publication details

Ab initio and anion photoelectron study of Au_nRh_m (n = 1–7, m = 1–2) clusters

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