|Highly delocalized endohedral metal in Gd@C-2v(9)-C-82 metallofullerenes co-crystallized with alpha-S-8|
|Li C(李成); Li, C; Yao HL(要换丽); Huang H(黄换); Cui RL(崔荣丽); Guo XH(郭喜红); Zhang LL(张乐乐); Liu B(刘冰); Xu BG(徐秉刚); Shi WQ(石伟群); Dong JQ(董金泉); Sun BY(孙宝云); Gao, XJJ; Yao, HL; Huang, H; Cui, RL; Guo, XH; Zhang, LL; Liu, B; Xu, BG; Shi, WQ; Dong, JQ; Feng, L; Gao, XF; Sun, BY
|Source Publication||NANO RESEARCH
|Abstract||A new Gd@C-2v(9)-C-82.2.5(S-8).0.5(CS2) co-crystal was prepared for the first time and characterized by single-crystal X-ray diffraction (XRD). The analysis clearly showed that, even though the C-2v(9)-C-82 cage is fully ordered, the endohedral Gd atoms are highly disordered. This result indicates the presence of highly delocalized endohedral Gd atoms, which has never been reported before. Density functional theory (DFT) calculations were used to rationalize the XRD results. The calculations reveal the presence of two local energy minima, a and b, with the latter existing as four conformers b1-b4. Whereas the energy difference between the two minima is calculated only similar to 10 kcal/mol, their interconversion is almost impossible due to a high energy barrier, of up to 35.98 kcal/mol. This suggests the existence of multiple low-energy positions for the endohedral Gd atom. In addition, a remarkable electron transfer from the C-2v(9)-C-82 cage to the S-8 moieties was demonstrated, which might result in a modified endohedral environment and further contribute to the occurrence of delocalized endohedral Gd atoms.|
density functional theory (DFT) calculations
; CRYSTALLOGRAPHIC CHARACTERIZATION
|WOS Research Area||Chemistry
; Science & Technology - Other Topics
; Materials Science
|WOS Subject||Chemistry, Physical
; Nanoscience & Nanotechnology
; Materials Science, Multidisciplinary
; Physics, Applied
|EI Accession Number||20174004228204
|Corresponding Author||Sun BY(孙宝云)|
|First Author Affilication||Institute of High Energy
|Corresponding Author Affilication||Institute of High Energy
Li C,Li, C,Yao HL,et al. Highly delocalized endohedral metal in Gd@C-2v(9)-C-82 metallofullerenes co-crystallized with alpha-S-8[J]. NANO RESEARCH,2018,11(4):2277-2284.
李成.,Li, C.,要换丽.,黄换.,崔荣丽.,...&Sun, BY.(2018).Highly delocalized endohedral metal in Gd@C-2v(9)-C-82 metallofullerenes co-crystallized with alpha-S-8.NANO RESEARCH,11(4),2277-2284.
李成,et al."Highly delocalized endohedral metal in Gd@C-2v(9)-C-82 metallofullerenes co-crystallized with alpha-S-8".NANO RESEARCH 11.4(2018):2277-2284.
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