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A benchmark study of DFT methods on the electronic properties of lanthanofullerenes: a case study of Ce@C-2v(9)-C-82 anion
Wu JY(吴静怡); Chai ZF(柴之芳); 王东琪;Wu, JY; Chai, ZF; Wang, DQ
刊名RSC ADVANCES
2013
卷号3期号:48页码:26252-26260
学科分类Chemistry
DOI10.1039/c3ra43085e
英文摘要Density functional theory (DFT) methods, including PW91PW91, BP86, TPSSTPSS, B3LYP, B3PW91, PBE1PBE, BHandHLYP, CAM-B3LYP, and M06 were employed to study the NMR properties of [Ce@C-2v(9)-C-82](-) and [La@C-2v(9)-C-82](-), representing open-shell and closed-shell lanthanofullerene molecular systems respectively. Among the methods employed, results from calculations with BHandHLYP show better agreement with experimental data to predict the NMR spectra of [Ce@C2v(9)-C-82](-) than those using the other DFT methods, while B3LYP wins in treating [La@C-2v(9)-C-82](-). Frontier molecular orbitals are analyzed to explain the calculated NMR data. According to the calculations, the BHandHLYP method gives the reasonable explanation that [Ce@C-2v(9)-C-82](-) keeps closed shell electronic configurations near the Fermi level, and the HOMO and HOMO-1 orbitals of [Ce@C-2v(9)-C-82](-) are composed of the 2 pi orbitals of the C-82 cage filled with 5d(1)6s(2) electrons of Ce and the extraneous electron, while the unpaired 4f(1) electron of Ce is localized at Ce and there is a large energy gap between the singly occupied molecular orbital (SOMO) and the HOMO. The LUMO of [Ce@C-2v(9)-C-82](-) is the pi* orbital of the C-82 cage, and the LUMO+1, LUMO+2, LUMO+3 of [Ce@C-2v(9)-C-82](-) are composed of the ds hybrid orbitals of Ce and the 2 pi* orbitals of C-82 cage.
收录类别SCI
WOS记录号WOS:000327261700103
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被引频次:1[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.ihep.ac.cn/handle/311005/224365
专题院士_期刊论文
中国科学院高能物理研究所_多学科研究中心
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GB/T 7714
Wu JY,Chai ZF,王东琪;Wu, JY,et al. A benchmark study of DFT methods on the electronic properties of lanthanofullerenes: a case study of Ce@C-2v(9)-C-82 anion[J]. RSC ADVANCES,2013,3(48):26252-26260.
APA 吴静怡,柴之芳,王东琪;Wu, JY,Chai, ZF,&Wang, DQ.(2013).A benchmark study of DFT methods on the electronic properties of lanthanofullerenes: a case study of Ce@C-2v(9)-C-82 anion.RSC ADVANCES,3(48),26252-26260.
MLA 吴静怡,et al."A benchmark study of DFT methods on the electronic properties of lanthanofullerenes: a case study of Ce@C-2v(9)-C-82 anion".RSC ADVANCES 3.48(2013):26252-26260.
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