jp8b02180_si_001.zip (7.77 MB)
In Situ Synchrotron X‑ray Diffraction and Raman Spectroscopy Studies of Gd@C82–S8 under High Pressure
dataset
posted on 2018-05-01, 00:00 authored by Huanli Yao, Hu Cheng, Xuejiao J. Gao, Cheng Li, Rongli Cui, Huan Huang, Xihong Guo, Xiaodong Li, Lele Zhang, Bing Liu, Binggang Xu, Jinquan Dong, Xingfa Gao, Yanchun Li, Baoyun SunThe structural transformation
and mechanical properties of fullerenes
under high pressure have attracted a significant interest. However,
the research data on the large-cage endohedral metallofullerenes are
still rare. Here, we first report high-pressure studies on a new cocrystal
Gd@C82–S8 by in situ X-ray diffraction
(XRD) and Raman spectroscopy. The high-pressure XRD data and Raman
findings provide consistent evidence of no structural phase transition
in Gd@C82–S8 before a pressure-induced
irreversible amorphization at about 23 GPa and an anisotropic deformation
of the C82 cage upon compression. The bulk modules is as
high as 44 GPa and the embedded Gd atom has a great effect on the
pressure behavior of Gd@C82, especially on the restraint
of the compression of the adjacent bonds. The assignment of Raman-active
vibrational modes and their corresponding eigenvectors of Gd@C82 are presented for the first time by the theoretical calculation.
Our findings provide new insights into the structural transformation
of metallofullerenes under pressure and even contribute to prepare
desired carbon materials with new structures and properties.