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Structural and electronic study of neutral, positive, and negative small rhodium clusters [Rhn, Rhn +, Rhn - ; n = 10-13]

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Abstract

We have carried out a systematic study for the determination of the structure and the fundamental state of neutral and ionic small rhodium clusters [Rhn, Rhn +, Rhn -; n = 10-13] using ab initio Hartree-Fock methods with a LANL2DZ basis set. A range of spin multiplicities is investigated for each cluster. We present the bond lengths, angles, and geometric configuration adopted by the clusters in its minimum energy conformation showing the differences when the clusters have different number of unpaired electrons. Also we report the vertical ionization potential and the adiabatic one calculated by the Koopmans’ theorem.

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Authors and Affiliations

  1. Departamento de Química, Universidad Autónoma Metropolitana, campus Iztapalapa, Av. San Rafael Atlixco 186, México, 09340, D. F, México

    M. A. Mora

  2. Molina Center for Energy and the Environment, 3252 Holiday Ct, Suite 223, La Jolla, CA, 92937, USA

    M. A. Mora-Ramirez

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  1. M. A. Mora
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  2. M. A. Mora-Ramirez
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Correspondence to M. A. Mora.

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This paper belongs to Topical Collection QUITEL 2013

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Mora, M.A., Mora-Ramirez, M.A. Structural and electronic study of neutral, positive, and negative small rhodium clusters [Rhn, Rhn +, Rhn - ; n = 10-13]. J Mol Model 20, 2299 (2014). https://doi.org/10.1007/s00894-014-2299-0

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