Ab initio quantum chemical studies of fullerene molecules with substitutes C59X [X=Si, Ge, Sn], C59X- [X=B, Al, Ga, In], and C59X+ [X=N, P, As, Sb]

作者：Simeon TM; Yanov I; Leszczynski J^*

来源：International Journal of Quantum Chemistry, 2005, 105(4): 429-436.

DOI：10.1002/qua.20718

• fullerene
• quantum chemistry
• defects

This article presents the results of systematic ab initio quantum chemical study of charged and neutral analogues of fullerene molecules: C,,X[X=Si, Ge, Sn], C59X- [X=B, Al, Ga, In], and C59X+ [X=N, 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.

• 出版日期2005-11-15