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Evaluation of on-cage phosphorus doping of hydrogenated silicon fullerenes: a computational study

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Abstract

DFT calculations are applied to devise some stable atomic arrangements of (SiH)60−n P n heterofullerenes with replacing of 1, 2, 5, 6, 10, and 12 Si–H units with P atoms. Our results indicate that alternative P substitution on Si60H60 creates heterofullerenes with rather higher binding energies compared to those with segregated P and Si–H units. The pairing of two P atoms in the Si60H60 cage is not energetically favored and P atoms prefer to maximize the number of heteronuclear Si–P bonds. Generally, heterofullerenes with the configuration of one phosphorus atom per pentagon ring are found to be the most stable ones.

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Authors and Affiliations

  1. Department of Chemistry, Shahr-e-Ray Branch, Islamic Azad University, Tehran, Iran

    Maryam Anafcheh & Reza Ghafouri

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  1. Maryam Anafcheh
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  2. Reza Ghafouri
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Correspondence to Reza Ghafouri.

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Anafcheh, M., Ghafouri, R. Evaluation of on-cage phosphorus doping of hydrogenated silicon fullerenes: a computational study. Struct Chem 25, 37–42 (2014). https://doi.org/10.1007/s11224-013-0243-z

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  • DOI: https://doi.org/10.1007/s11224-013-0243-z

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