Dynamics of CO in solid C60
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Faculty of Science
In this thesis experiments are presented in which solid C60 is used as a matrix for CO molecules. The CO molecules occupy the octahedral sites of the C60 lattice, and the rattling of CO in these cages is studied using a variety of experimental techniques. In chapter 2, it is shown that CO can be intercalated in the octahedral sites of solid C60 in an almost 1:1 ratio, and that the resulting samples are stable under ambient conditions. The rovibrational motion of CO in solid C60 is studied using infrared (IR) spectroscopy and nuclear magnetic resonance (NMR), and the results are compared to those of quantum mechanical calculations. In chapter 3, a detailed study on the structure and phase transitions of solid C60 intercalated with CO using X-ray powder diffraction and specific heat measurements is presented. A comprehensive IR study on CO in solid C60 is presented in chapter 4. IR spectra of CO in solid C60 as a function of temperature are shown, and an IR band shape analysis of these spectra is presented. A comparison is made between the experimental and the theoretical IR spectra of CO in solid C60. The observation of the van der Waals rattling modes of CO in the octahedral sites is reported. Detailed 13C NMR measurements on 13CO in solid C60 are the subject of chapter 5. Static solid-state 13C NMR spectra of 13CO in solid C60 between room temperature and 4 K are reported, and they are analyzed using a chemical-exchange model. In the last chapter a unique possibility offered by CO in solid C60 is exploited. Via measurement of IR spectra as a function of pressure, the dynamics of CO intercalated in C60 is monitored as a function of the cavity size. From the agreement between theory and experiment, it is concluded that CO intercalated in C60 truly behaves as a `molecule in a box'.
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