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A theoretical study on pristine and doped germanium carbide nanoclusters

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Abstract

The influence of carbon and silicon atoms doping on the structural and electronic properties of the (GeC)12 nanocluster is investigated through density functional theory calculations. Moreover the structural and electronic responses of both pristine and doped (GeC)12 nanoclusters are scrutinized under the electric fields with strengths of 0–100 × 10−4 a.u. The variations of energy gap and electrophilicity index by increasing the electric field strength are also investigated. It is shown that the considered clusters are nearly insensitive to the applied electric field and they are stable molecules over the entire range of the applied external electric fields. Therefore it seems that the considered nanoclusters could be promising candidates for nanoelectronic applications.

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Authors and Affiliations

  1. Computational Chemistry Group, Chemistry Department, Faculty of Science, Shahid Chamran University, Ahvaz, Iran

    Ehsan Shakerzadeh

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  1. Ehsan Shakerzadeh
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Correspondence to Ehsan Shakerzadeh.

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Shakerzadeh, E. A theoretical study on pristine and doped germanium carbide nanoclusters. J Mater Sci: Mater Electron 25, 4193–4199 (2014). https://doi.org/10.1007/s10854-014-2148-z

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  • DOI: https://doi.org/10.1007/s10854-014-2148-z

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