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Comparative study of small boron, silicon and germanium clusters: BmSin and BmGen (m + n = 2–4)

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Abstract

Chemically speaking, atomic clusters are very rich, allowing their application in a broad range of technological areas such as developing functional materials, heterogeneous catalysis, and building optical devices. In this work, high level computational chemistry methods were used in a systematic manner to improve the characterization of small clusters formed by boron, silicon, germanium, mixed boron/silicon, and mixed boron/germanium. Calculations were carried out with both ab initio [MP2 and CCSD(T)] and density functional (B3LYP) methods with extended basis sets. The CCSD(T) results were then extrapolated to the complete basis set (CBS) limit. Finally, geometrical parameters, vibrational frequencies, and relative energies were then obtained and compared to data presented in the literature.

Small boron, silicon and germanium clusters: BmSin and BmGen (m + n = 2–4)

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Acknowledgments

The authors acknowledge the continuous research and fellowship support of the Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) and the Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP). We also wish to thank Dr. Corey A. Petty for his kind attention in revising this manuscript.

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Authors and Affiliations

  1. Faculdade de Ciências Integradas do Pontal, Universidade Federal de Uberlândia, Ituiutaba, 38304-402, Minas Gerais, Brazil

    Leonardo T. Ueno

  2. Departamento de Química, Instituto Tecnológico de Aeronáutica, São José dos Campos, 12228-900, São Paulo, Brazil

    Valéria O. Kiohara, Luiz F. A. Ferrão & Francisco B. C. Machado

  3. Divisão de Ensino, Academia da Força Aérea, Pirassununga, 13643-000, São Paulo, Brazil

    Marina Pelegrini

  4. Divisão de Aerotermodinâmica e Hipersônica, Instituto de Estudos Avançados, São José dos Campos, 12228-840, São Paulo, Brazil

    Orlando Roberto-Neto

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  1. Leonardo T. Ueno
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Correspondence to Francisco B. C. Machado.

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Ueno, L.T., Kiohara, V.O., Ferrão, L.F.A. et al. Comparative study of small boron, silicon and germanium clusters: BmSin and BmGen (m + n = 2–4). J Mol Model 21, 141 (2015). https://doi.org/10.1007/s00894-015-2685-2

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