Electronic properties of substituted C59X(X=C,B,Al,Ga, In) fullerene

Author(s): Abdel-Baset H.Mekky, Hanan Elhaes, Mohamed M.El-Oker, Medhat A.Ibrahim

Hartree Fock (HF) and Density Functional Theory (DFT/B3LYP) were employed to study fullerene C60 and specific substitutions C59X (X= B,Al, Ga, In). HF and B3LYPwith different basis sets were used to investigate the structure and electronic properties for fullerene and substituted fullerene molecules. Molecular point group for C60 and C59X is corresponding to C1 point group. The calculated C-C bond lengths for C60 decreased as the polarization function of the basis set increased. C-X bonds are in the range of 1.381–2.176Å. The bond angles C-C-C and C-X-C decrease monotonically down ongoing from B to In. The calculated energy gaps were 3.00 eV, 1.63eV, 1.45 eV, 1.44 eVand 1.42eVrespectively for C60, C59B, C59Al, C59Ga and C59In. Generally substituted fullerene show a unique chemical site on its surface, which modify the electronic properties, then could be used as a reactive center. So that substituted fullerenes are possibility utilized as atom-like building units. This substitution allows the tuning of the physical and chemical properties of original molecule.

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