DFT results against experimental data for electronic properties of Cand Cfullerene derivatives.

Author(s) Rostami, Z.; Hosseinian, A.; Monfared, A.
Journal J Mol Graph Model
Date Published 2018 Mar 02

Some electronic properties of different Cand Cderivatives were evaluated using 20 density functionals (the B3LYP, BHANDH, PBE0, HSE06, CAM-B3LYP, ωB97X-D, BMK, PBEPBE, M06-L, M06, M06-2X, M06-HF, PW91PW91, BLYP, B97D, HCT407, τ-HCTH, τ-HCTHhyb, TPSS, and LSDA), and some of the results were compared with the available experimental data. Unlike in Hartree-Fock (HF) method, the orbital relaxation is not the origin of the violation of DFT from the Koopmans' theorem. For most of functionals, the HOMO-LUMO gap (E) is more sensitive to the functional compared to the optical gap. The functionals with a large %HF exchange significantly overestimate the E, and are not suggested for electronic calculations. All non-hybrid functionals underestimate the value of |HOMO| in comparison to the experimental ionization potential (IP). In the hybrid functionals, the HOMO level becomes more stable by increasing %HF exchange and even in some functionals with a large %HF, |HOMO| overestimates the IP.

DOI 10.1016/j.jmgm.2018.02.009
ISSN 1873-4243
Citation J Mol Graph Model. 2018;81:6067.

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