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Structural Deformat...
Structural Deformation of Sm@C88under High Pressure
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Cui, Jinxing (author)
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Yao, Mingguang (author)
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Yang, Hua (author)
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Liu, Ziyang (author)
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Ma, Fengxian (author)
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Li, Quanjun (author)
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Liu, Ran (author)
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Zou, Bo (author)
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Cui, Tian (author)
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Liu, Zhenxian (author)
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- Sundqvist, Bertil (author)
- Umeå universitet,Institutionen för fysik,State Key Laboratory of Superhard Materials, Jilin University, P.R. China
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Liu, Bingbing (author)
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(creator_code:org_t)
- 2015-08-25
- 2015
- English.
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In: Scientific Reports. - : Nature Publishing Group. - 2045-2322. ; 5
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Abstract
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- We have studied the structural transformation of Sm@C88 under pressure up to 18 GPa by infraredspectroscopy combined with theoretical simulations. The infrared-active vibrational modes of Sm@C88 at ambient conditions have been assigned for the first time. Pressure-induced blue and red shiftsof the corresponding vibrational modes indicate an anisotropic deformation of the carbon cage uponcompression. We propose that the carbon cage changes from ellipsoidal to approximately sphericalaround 7 GPa. A smaller deformation of the carbon bonds in the area close to the Sm atom in thecage suggests that the trapped Sm atom plays a role in minimizing the compression of the adjacentbonds. Pressure induced a significant reduction of the band gap of the crystal. The HOMO-LUMOgap of the Sm@C88 molecule decreases remarkably at 7 GPa as the carbon cage is deformed. Also,compression enhances intermolecular interactions and causes a widening of the energy bands. Botheffects decrease the band gap of the sample. The carbon cage deforms significantly above 7 GPa,from spherical to a peanut-like shape and collapses at 18 GPa.
Subject headings
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Keyword
- endohedral fullerene
- high pressure
- calculations
- infrared spectroscopy
- molecular deformation
- fysik
- Physics
Publication and Content Type
- ref (subject category)
- art (subject category)
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- By the author/editor
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Cui, Jinxing
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Yao, Mingguang
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Yang, Hua
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Liu, Ziyang
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Ma, Fengxian
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Li, Quanjun
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show more...
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Liu, Ran
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Zou, Bo
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Cui, Tian
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Liu, Zhenxian
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Sundqvist, Berti ...
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Liu, Bingbing
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show less...
- About the subject
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- NATURAL SCIENCES
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NATURAL SCIENCES
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and Physical Science ...
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and Condensed Matter ...
- Articles in the publication
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Scientific Repor ...
- By the university
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Umeå University