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Ab initio quantum chemical studies of fullerene molecules with substitutes C 59 X [XSi, Ge, Sn], C 59 X − [XB, Al, Ga, In], and C 59 X [XN, P, As, Sb]
Author(s) -
Simeon Tomekia M.,
Yanov Ilya,
Leszczynski Jerzy
Publication year - 2005
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20718
Subject(s) - fullerene , heteroatom , molecule , ab initio , density functional theory , atom (system on chip) , chemistry , quantum chemical , basis set , computational chemistry , crystallography , materials science , ring (chemistry) , organic chemistry , computer science , embedded system
This article presents the results of systematic ab initio quantum chemical study of charged and neutral analogues of fullerene molecules: C 59 X[XSi, Ge, Sn], C 59 X − [XB, Al, Ga, In], and C 59 X + [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