Ab initio quantum chemical studies of fullerene molecules with substitutes C59X [XSi, Ge, Sn], C59X− [XB, Al, Ga, In], and C59X [XN, P, As, Sb]

This article presents the results of systematic ab initio quantum chemical study of charged and neutral analogues of fullerene molecules: C59X[XSi, Ge, Sn], C59X− [XB, Al, Ga, In], and C59X+ [XN, P, As, Sb]. Hartree–Fock (HF) and density functional theory (DFT) levels of theory with Stuttgart–Dresden basis set were used to investigate the structure and properties of substituted fullerene molecules. A replacement of fullerene carbon atom with a heteroatom results in a unique chemical site on the fullerene surface, which may be used as a reactive center or to modify the electronic properties. We show the possibility of utilization of substituted fullerenes as atom-like building units. Heteroatom substitution allows the tuning of the physical and chemical properties of original molecule for different material science and nanotechnology applications. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005

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