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Title: Structural Deformation of Sm@C88 under High Pressure

Journal Article · · Scientific Reports
DOI: https://doi.org/10.1038/srep13398 · OSTI ID:1259893
 [1];  [1];  [2];  [2];  [1];  [1];  [1];  [1];  [1];  [3];  [4];  [1]
  1. Jilin Univ., Changchun (China)
  2. China Jiliang Univ., Hangzhou (China)
  3. Carnegie Inst. of Washington, Washington, DC (United States)
  4. Jilin Univ., Changchun (China); Umea Univ. (Sweden)
+ Show Author Affiliations

We have studied the structural transformation of Sm@C88 under pressure up to 18 GPa by infrared spectroscopy 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 shifts of the corresponding vibrational modes indicate an anisotropic deformation of the carbon cage upon compression. We propose that the carbon cage changes from ellipsoidal to approximately spherical around 7 GPa. A smaller deformation of the carbon bonds in the area close to the Sm atom in the cage suggests that the trapped Sm atom plays a role in minimizing the compression of the adjacent bonds. Pressure induced a significant reduction of the band gap of the crystal. The HOMO-LUMO gap 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. Both effects 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.

Research Organization:
Argonne National Laboratory (ANL), Argonne, IL (United States)
Sponsoring Organization:
Cheung Kong Scholars Programme of China; NSFC; National Basic Research Program of China; National Science Foundation (NSF); USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Grant/Contract Number:
AC02-98CH10886
OSTI ID:
1259893
Journal Information:
Scientific Reports, Journal Name: Scientific Reports Journal Issue: 1 Vol. 5; ISSN 2045-2322
Publisher:
Nature Publishing GroupCopyright Statement
Country of Publication:
United States
Language:
ENGLISH

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Cited By (3)

Distortion‐Controlled Redshift of Organic Dye Molecules journal January 2020
Distortion‐Controlled Redshift of Organic Dye Molecules journal January 2020
Recent progress on high-pressure and high-temperature studies of fullerenes and related materials journal March 2019

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