CAS OpenIR  > 中科院上海应用物理研究所2011-2020年
Stable electronic structures of a defective uranofullerene
Dai, X; Xin, MS; Meng, Y; Han, J; Gao, Y; Zhang, W; Jin, MX; Wang, ZG; Zhang, RQ;;
Source PublicationCARBON
AbstractElectronic structures and related properties of a defective endohedral metallofullerene U-2@C-61-Def[5, 6] are studied using density functional theory. It is shown that unlike the U-2@C-61-Def[6, 6] which has a nonet ground state, the U-2@C-61-Def[5, 6] has a quintet ground spin state with a lower total energy than the U-2@C-61-Def[6, 6]. This is due to the antiferromagnetic coupling of the net spin electrons of the U-2 unit with the net spin of both the cage and the adatom. Compared with the U-2@C-60, the [5, 6]-type defect demonstrates almost no change in the energy gap, while the [6, 6]-type defect does show a reduction. The electronic states and energy gaps of the endohedral metallofullerenes can therefore be engineered in a controllable manner by introducing different adatom-type defects. (C) 2014 Elsevier Ltd. All rights reserved.
KeywordEndohedral Metallofullerene Nuclear-energy Basis-sets Fullerene Approximation Device Cage
Indexed BySCI
WOS IDWOS:000341463900003
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Document Type期刊论文
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GB/T 7714
Dai, X,Xin, MS,Meng, Y,et al. Stable electronic structures of a defective uranofullerene[J]. CARBON,2014,78:19—25.
APA Dai, X.,Xin, MS.,Meng, Y.,Han, J.,Gao, Y.,...& electronic structures of a defective uranofullerene.CARBON,78,19—25.
MLA Dai, X,et al."Stable electronic structures of a defective uranofullerene".CARBON 78(2014):19—25.
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