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Structural Deformation of Sm@C88under High Pressure
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2015 (English)In: Scientific Reports, ISSN 2045-2322, Vol. 5, 13398Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
Nature Publishing Group, 2015. Vol. 5, 13398
Keyword [en]
endohedral fullerene, high pressure, calculations, infrared spectroscopy, molecular deformation
National Category
Condensed Matter Physics
Research subject
URN: urn:nbn:se:umu:diva-108045DOI: 10.1038/srep13398ISI: 000360036100001PubMedID: 26303867OAI: diva2:850724

Supplementary information available at the journal home page.

Available from: 2015-09-02 Created: 2015-09-02 Last updated: 2015-09-28Bibliographically approved

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Yao, MingguangSundqvist, Bertil
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