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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
2018
Source PublicationNANO RESEARCH
ISSN1998-0124
EISSN1998-0000
Volume11Issue:4Pages:2277-2284
SubtypeArticle
AbstractA 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.
Keywordmetallofullerenes sulfur structure elucidation delocalization density functional theory (DFT) calculations
DOI10.1007/s12274-017-1849-z
WOS KeywordX-RAY-DIFFRACTION ; BASIS-SETS ; CRYSTALLOGRAPHIC CHARACTERIZATION ; STRUCTURAL-CHARACTERIZATION ; GD-AT-C-82 ; CLUSTER ; CAGE ; DIMERIZATION ; Y-AT-C-82 ; ISOMERS
Indexed BySCI ; EI
Language英语
WOS Research AreaChemistry ; Science & Technology - Other Topics ; Materials Science ; Physics
WOS SubjectChemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Physics, Applied
WOS IDWOS:000427907700047
CSCD IDCSCD:6315601
EI Accession Number20174004228204
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ihep.ac.cn/handle/311005/285748
Collection多学科研究中心
Corresponding AuthorSun BY(孙宝云)
Affiliation中国科学院高能物理研究所
First Author AffilicationInstitute of High Energy
Corresponding Author AffilicationInstitute of High Energy
Recommended Citation
GB/T 7714
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.
APA 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.
MLA 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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