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Probing the electronic structures and properties of neutral and anionic ScSi n (0,−1) (n = 1–6) clusters using ccCA-TM and G4 theory

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Abstract

The geometries, electronic structures and energies of small ScSi n species (n = 1−6) and their anions have been systematically investigated by means of the higher level of the ccCA-TM, G4, and G4(MP2) schemes. The global minima of these clusters have been presented. The global minima of neutral ScSi n (n = 1–6) and their anions are “substitutional structure” which is derived from Si n+1 by replacing a Si atom with a Sc atom. The adiabatic electron affinities for ScSi n have been estimated. Compared with limited experimental data, the average absolute deviations from experiment for ccCA-TM, G4, and G4(MP2) are 0.21 eV, 0.22 eV, and 0.25 eV, respectively. The dissociation energies of Sc atom from the lowest-energy structure of ScSi n clusters have been evaluated to examine relative stabilities. The electron affinities and dissociation energies predicted by ccCA-TM, G4, and G4(MP2) methods, especially for ccCA-TM and G4, differ little from each other. The agreement may indicate they are reliable.

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Acknowledgments

This work has been supported by the Grant (No, 21263010) from the National Natural Science Foundation of China, by the Grant (No. 2009MS0208) from the Inner Mongolia Natural Science Foundation, by the Inner Mongolia Talent Foundation from the Inner Mongolia Department of Human Resources and Social Security, and by a Research Program of science and technology at Universities of Inner Mongolia Autonomous Region (No.NJZC13367).

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Authors and Affiliations

  1. School of Chemical Engineering, Inner Mongolia University of Technology, Hohhot, 010051, People’s Republic of China

    Jun Lu, Jucai Yang & Hongmei Ning

  2. Baotou Light Industry Vocational Technical College, Baotou, 014035, People’s Republic of China

    Jun Lu

  3. School of Energy and Power Engineering, Inner Mongolia University of Technology, Hohhot, 010051, People’s Republic of China

    Jucai Yang & Yali Kang

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  1. Jun Lu
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  4. Hongmei Ning
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Correspondence to Jucai Yang.

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Lu, J., Yang, J., Kang, Y. et al. Probing the electronic structures and properties of neutral and anionic ScSi n (0,−1) (n = 1–6) clusters using ccCA-TM and G4 theory. J Mol Model 20, 2114 (2014). https://doi.org/10.1007/s00894-014-2114-y

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