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DFT calculations are applied to devise some stable atomic arrangements of (SiH)60−nPn 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...
We have performed a density functional study to investigate electronic and magnetic properties of fully and partially exohydrogenation in the Si80 fullerene cage based on NMR parameters, nucleus-independent chemical shift (NICS) indices and natural population analysis. Hydrogenation of 20 silicons inside and 60 silicons outside results in two distinct values for the 29Si σiso, and also for 29Si Δ...
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