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Density functional theory (DFT) calculations are applied to devise highly doped Cs symmetry X5Y5C10 (X=B, Al, Ga, and Y=N, P, As) heterofullerenes where the substituents are completely linked to each other by means of strong X–Y bonds in equatorial position. The structural stabilities, geometry, and electronic properties of these systems are compared and contrasted at the B3LYP/AUG‐cc‐pVTZ, B3LYP/6‐311++G**,...
DFT calculations are applied to compare and contrast germanium atom(s) substituted C20‐nGen heterofullerenes with n = 1‐5, where the substitution is completely isolated from each other by means of one carbon atom in equatorial position. The structural stabilities, geometry, and electronic properties of C20 and its heterofullerene derivatives are compared and contrasted at M062X/6‐311++G**, B3LYP/AUG‐cc‐pVTZ,...
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