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Mono and digallium selenide clusters as potential superhalogens

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Abstract

We present a systematic theoretical study on mono and digallium selenide clusters, Ga m Se n (m = 1, 2 and n  =  1-4), along with their negatively and positively charged counterparts. Different theoretical methods, namely density functional theory (DFT), second-order Møller-Plesset perturbation theory (MP2) and coupled cluster singles and doubles, including non-iterative triples [CCSD(T)], were employed in conjunction with the 6-311+G(2df) basis set. The lowest-energy configurations of gallium selenides prefer to be planar, with the exception of cationic GaSe4 and Ga2Se4. The adiabatic electron affinities (AEA) of Ga m Se n (m = 1, 2 and n  = 1-4) clusters range from 1.07 to 3.78 eV, and their adiabatic ionization potentials (AIP) vary from 7.57 to 8.76 eV using the CCSD(T)//B3LYP level of theory. It was found that the AEAs of gallium selenides do not depend solely on the electrophilicity of the clusters but also on their electronic structures. No significant trend was observed in the AIP values and HOMO–LUMO (H–L) gaps with increase in cluster size of the mono and digallium selenide series. Among the dissociation channels, the decomposition of GaSe4 → GaSe2 + Se2 was found to be thermodynamically most favored. Furthermore, the AEAs of GaSe2, GaSe3, GaSe4 and Ga2Se4 were found to exceed that of the chlorine atom and are therefore termed as ‘superhalogens’. Finally, the AEAs of the Ga2X n  (X = O–Se; n = 2–4) series were found to be almost similar.

Gallium selenide clusters

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Acknowledgments

N.S. acknowledges support from the Mauritius Tertiary Education Commission (TEC). The authors also acknowledge facilities at the University of Mauritius and the University of Namibia. The authors would like to thank the anonymous reviewers for useful comments to improve the manuscript.

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Authors and Affiliations

  1. Computational Chemistry Group, Department of Chemistry, Faculty of Science, University of Mauritius, Réduit, 80837, Moka, Mauritius

    Neelum Seeburrun & Ponnadurai Ramasami

  2. Department of Chemistry and Biochemistry, University of Namibia, Windhoek, Namibia

    Edet F. Archibong

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  1. Neelum Seeburrun
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  2. Edet F. Archibong
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  3. Ponnadurai Ramasami
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Correspondence to Ponnadurai Ramasami.

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Seeburrun, N., Archibong, E.F. & Ramasami, P. Mono and digallium selenide clusters as potential superhalogens. J Mol Model 21, 42 (2015). https://doi.org/10.1007/s00894-014-2555-3

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