Theoretical study on C100 fullerenes and C96X4 (X=N,P, B,Si) |
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| Authors: | Donglai Wang Haifeng Yu Xiaoping Sun Dongyan Hou |
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| Affiliation: | 1. Center for Organic Photonics and Electronics Research (OPERA), Kyushu University, 744 Motooka, Nishi, Fukuoka 819-0395, Japan;2. Institute of Systems, Information Technologies and Nanotechnologies (ISIT), Fukuoka SRP Center, 2-1-22, Momochihama, Sawara, Fukuoka 814-0001, Japan;3. International Institute for Carbon Neutral Energy Research (WPI-I2CNER), Kyushu University, 744 Motooka, Nishi, Fukuoka 819-0395, Japan;4. Tokyo Electron Technology Development Institute, Inc., 2-1 Osawa 3, Izumiu, Sendai, Miyagi 981-3137, Japan;1. Programa de Posgrado en Ciencias (Física), División de Ciencias Exactas y Naturales, Universidad de Sonora, 83000 Hermosillo, Sonora, Mexico;2. Programa de Posgrado en Ciencias de Materiales, División de Ingeniería, Universidad de Sonora, 83000 Hermosillo, Sonora, Mexico;3. Department of Physics and Competence Centre for Catalysis, Chalmers University of Technology, SE-412 96 Göteborg, Sweden;4. Max-Planck-Institut für Festkörperforschung, Heisenbergstrasse 1, D-70569 Stuttgart, Germany;5. Departamento de Investigación en Física, Universidad de Sonora, 83000 Hermosillo, Sonora, Mexico;1. Department of Physics, E.M.G. Yadava Women''s College, Madurai, Tamilnadu 625 014, India;2. Department of Physics, N.M.S.S. Vellaichamy Nadar College, Madurai, Tamilnadu 625019, India |
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| Abstract: | The geometrical structures and electronic properties of six fullerene isomers of C100 were studied at the HF/6-31G? and B3LYP/6-31G? levels, respectively. The results of the fully optimized calculations show that three C100 isomers 449:D2, 425:C1 and 442:C2 are near isoenergetic isomers. The energies and properties of C100 hexaanions were calculated. The C1006? (450:D5) isomer is predicted to be the most stable isomer at the B3LYP/6-31G? level, and the C1006? (449:D2) isomer is 44.1 kcal/mol higher in energy. The heterofullerenes C96X4 (X=N, P, B, Si) formed from the initial C100 (449:D2) have also been investigated at the B3LYP/6-31G? level. The HOMO–LUMO gaps and aromaticities show that the replacement of fullerene carbon atoms with four heteroatoms can enhance the electronic stabilization of C100 (449:D2). |
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