针对 C 和 C 富勒烯衍生物的电子性质的 DFT 结果与实验数据对比。
DFT results against experimental data for electronic properties of C and C fullerene derivatives.
机构信息
Department of Chemistry, Payame Noor University (PNU), P.O. Box, 19395-3697, Tehran, Iran.
Department of Engineering Science, College of Engineering, University of Tehran, P.O. Box 11365-4563, Tehran, Iran.
出版信息
J Mol Graph Model. 2018 May;81:60-67. doi: 10.1016/j.jmgm.2018.02.009. Epub 2018 Mar 2.
Some electronic properties of different C and C derivatives 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.
采用 20 种密度泛函（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 和 LSDA）评估了不同 C 和 C 衍生物的一些电子性质，并将部分结果与现有实验数据进行了比较。与 Hartree-Fock（HF）方法不同，轨道弛豫不是密度泛函偏离 Koopmans 定理的原因。对于大多数泛函，HOMO-LUMO 能隙（E）比光学能隙对泛函更敏感。具有大 HF 交换%的泛函会显著高估 E，不建议用于电子计算。与实验电离能（IP）相比，所有非杂化泛函都低估了 HOMO 的绝对值。在杂化泛函中，通过增加 HF 交换%，HOMO 能级变得更加稳定，甚至在一些 HF 交换%较大的泛函中，HOMO 高估了 IP。
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