Highly delocalized endohedral metal in Gd@C-2v(9)-C-82 metallofullerenes co-crystallized with alpha-S-8

doi:10.1007/s12274-017-1849-z

	Highly delocalized endohedral metal in Gd@C-2v(9)-C-82 metallofullerenes co-crystallized with alpha-S-8
	Yao HL(要换丽); Li, C; Li C(李成); Sun, BY; Feng, L; Dong, JQ; Shi, WQ; Xu, BG; Liu, B; Zhang, LL
刊名	NANO RESEARCH
	2018
卷号	11 期号:4 页码:2277-2284
关键词	metallofullerenes sulfur structure elucidation delocalization density functional theory (DFT) calculations
ISSN号	1998-0124
DOI	10.1007/s12274-017-1849-z
文献子类	Article
英文摘要	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.
电子版国际标准刊号	1998-0000
WOS关键词	X-RAY-DIFFRACTION ; BASIS-SETS ; CRYSTALLOGRAPHIC CHARACTERIZATION ; STRUCTURAL-CHARACTERIZATION ; GD-AT-C-82 ; CLUSTER ; CAGE ; DIMERIZATION ; Y-AT-C-82 ; ISOMERS
WOS研究方向	Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics
语种	英语
CSCD记录号	CSCD:6315601
WOS记录号	WOS:000427907700047
内容类型	期刊论文
源URL	[http://ir.ihep.ac.cn/handle/311005/285748]
专题	高能物理研究所_多学科研究中心
通讯作者	Sun BY(孙宝云)
作者单位	中国科学院高能物理研究所
推荐引用方式 GB/T 7714	Yao HL,Li, C,Li C,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	要换丽.,Li, C.,李成.,Sun, BY.,Feng, L.,...&Gao, XF.(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	要换丽,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.