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A Systematic Search for Structures and Stabilities of Asymmetric Clusters (HfInN3) n (n = 1-6)

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Abstract

In order to find single source precursors (SSP), the structures, relative stabilities, and IR spectra of small asymmetric clusters (HFInN3) n (n = 1–6) are systematically investigated by means of the density functional theory at the B3LYP level. The obtained geometries show that the frameworks of clusters (HFInN3) n (n = 2–6) prefer to be 2n-membered ring with alternating indium and α-nitrogen atoms. The averaged binding energies reveal that all of asymmetric clusters (HFInN3) n (n = 1–6) can continue to gain energy as the cluster size n increasing. The second-order difference of energy (Δ2E) and the HOMO-LUMO energy gap (Egap) as a function of the cluster size n both exhibit a pronounced even-odd alternation phenomenon. The influences of cluster size n and temperature T on the thermodynamic properties of clusters are discussed. Judged by enthalpies and Gibbs free energies, the formations of the most stable clusters (HFInN3) n (n = 2–6) from the monomer are thermodynamically favorable in the range of 200–800 K.

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Authors and Affiliations

  1. School of Chemistry and Chemical Engineering, Linyi University, Linyi, P. R. China

    D. X. Ma & Q. Y. Xia

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  1. D. X. Ma
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  2. Q. Y. Xia
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Correspondence to Q. Y. Xia.

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Original Russian Text © 2018 D. X. Ma, Q. Y. Xia.

The text was submitted by the authors in English. Zhurnal Strukturnoi Khimii, Vol. 59, No. 1, pp. 36–43, January–February, 2018.

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Ma, D.X., Xia, Q.Y. A Systematic Search for Structures and Stabilities of Asymmetric Clusters (HfInN3) n (n = 1-6). J Struct Chem 59, 28–35 (2018). https://doi.org/10.1134/S0022476618010055

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  • DOI: https://doi.org/10.1134/S0022476618010055

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