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Structural Deformation of Sm@C88under High Pressure

Cui, Jinxing (author)
Yao, Mingguang (author)
Yang, Hua (author)
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Liu, Ziyang (author)
Ma, Fengxian (author)
Li, Quanjun (author)
Liu, Ran (author)
Zou, Bo (author)
Cui, Tian (author)
Liu, Zhenxian (author)
Sundqvist, Bertil (author)
Umeå universitet,Institutionen för fysik,State Key Laboratory of Superhard Materials, Jilin University, P.R. China
Liu, Bingbing (author)
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 (creator_code:org_t)
2015-08-25
2015
English.
In: Scientific Reports. - : Nature Publishing Group. - 2045-2322. ; 5
  • Journal article (peer-reviewed)
Abstract Subject headings
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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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