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- W2066525659 abstract "The ab initio density functional theory (DFT) method was used to carry out self-consistent calculations of the electronic structure of “mixed” C28-based fullerenes: (1) heterofullerenes C24N4, C24B4, (2) exohedral complexes C28M4 (M=H, F, Cl, Br), (3) endohedral complexes [email protected]28 with 2p- (M=B, C, N, O), and (4) endohedral complexes [email protected]28 with 3d-atoms (M=Sc, Ti, V, Cr, Fe, Cu). The electronic structure, charge distributions, chemical bonding and comparative stability in the series of these complexes are analyzed. Studying different types of C28 functionalization, we established that the optimum chemical stability conditions are met for (1) C24B4 from the series of heterofullerenes, (2) C28F4 from the series of exocomplexes, (3) [email protected]28 from the series of endocomplexes with participation of 2p-atoms, and (4) [email protected]28 from the series of endocomplexes with participation of 3d-atoms. Possible mechanisms of C28 stabilization are discussed depending on the method of functionalization and the type of a “guest” atom." @default.
- W2066525659 created "2016-06-24" @default.
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- W2066525659 date "2001-08-01" @default.
- W2066525659 modified "2023-09-27" @default.
- W2066525659 title "Electronic structure and chemical stabilization of C28 fullerene" @default.
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- W2066525659 doi "https://doi.org/10.1016/s0301-0104(01)00342-1" @default.
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