Synchrotron X-ray Diffraction and Infrared Spectroscopy Studies of C60H18 under High Pressure

• Published in: The journal of physical chemistry letters Vol. 1; no. 4; pp. 714 - 719
• Main Authors: Ma, Honglei, Zhang, Xuemei, Liu, Bingbing, Li, Quanjun, Zeng, Qifeng, Yu, Shidan, Zou, Bo, Cui, Tian, Zou, Guangtian, Liu, Zhenxian, Wågberg, T, Sundqvist, B, Noreus, Dag
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 18-02-2010
• Subjects: 08 HYDROGEN; ATOMS; DIFFRACTION; EIGENVECTORS; FULLERENES; HYDROGEN; Kinetics, Spectroscopy; national synchrotron light source; NATURAL SCIENCES; NATURVETENSKAP; SPECTROSCOPY; STABILITY; SYNCHROTRONS; X-RAY DIFFRACTION
• ISSN: 1948-7185; 1948-7185
• DOI: 10.1021/jz9003262

In situ high-pressure angle-dispersive synchrotron X-ray diffraction and high-pressure mid-infrared (IR) spectrum measurements of C60H18 were carried out up to 32 and 10.2 GPa, respectively. Our diffraction data indicated that the fcc structure of C60H18 was stable up to 32 GPa. The bulk modulus B 0 was determined to be 21 ± 1.16 GPa, about 40% higher than that of C60. The C−H vibrations still existed up to 10.2 GPa, and the vibrational frequencies decreased with increasing pressure. IR-active vibrational frequencies and their corresponding eigenvectors of C60H18 were simulated by DMOL3. The effects of the hydrogen atoms attached to the fullerene molecular cage on the stability of the structure under high pressure are discussed.