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DFT studies on endohedral fullerene C@C60: C centers the C60 cage |
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| Authors: | Xiao-Yuan Ren Zi-Yang Liu Miao-Qin Zhu Kui-Ling Zheng |
| Institution: | aDepartment of Chemistry, Zhejiang University, Hangzhou 310027, China bDepartment of Chemistry, Zhejiang Education Institute, Hangzhou 310012, China cCollege of Science, Guizhou Normal University, Guiyang 550001, China |
| Abstract: | Structural and electronic properties of C@C60 were studied via Hartree–Fock self-consistent field (SCF) and density functional B3LYP levels of theory with the STO-3G, 6-31G(d) and 6-31G(d, p) basis sets. Both singlet and triplet were considered. The triplet structure with C on the center of the C60 cage was proved to be global minimum on the C@C60 molecular potential energy surface. The calculated HOMO-LUMO gaps as well as the electron affinity (EA) and the ionization potential (IP) were also presented as an indicator of the kinetic stability. |
| Keywords: | Quantum chemistry Endoherdal fullerenes Electronic spectrum |
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