The Quantum Dynamics of H2O molecules encapsulated inside C60: symmetry-breaking and the role of inter-cage electric dipole interactions
Recently we described a symmetry-breaking interaction that is revealed in the NE gain spectrum of the endofullerene H2O@C60. A 0.5 meV splitting of the ground ortho-H2O state is revealed when the temperature is raised from 1.5 to 3K. This splitting is attributed to the interaction of the H2O molecule with the C60 cage, resulting in a Jahn-Teller distortion that breaks the symmetry. Inter-cage interactions mediated by the electric dipole moments originating in the H2O molecules are another source of a symmetry-breaking interaction. In addition to the 0.5 meV splitting, a shoulder is observed offset by 0.2 meV, consistent with the electric dipole-dipole interaction energy. Therefore our model suggests the splitting revealed by this shoulder is attributable to the inhomogeneity that arises from some endofullerenes having empty cage neighbours. This fine-structure in the NE gain spectrum provides a window on the inter-cage interactions. Changing the ratio of filled and empty C60 cages will enable us to develop our models of the interacting electric dipoles. Application of pressure will systematically probe inter-cage interactions.
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HORSEWILL Anthony J.; ALOM Shamim; AOUANE Mohamed; JOHNSON Mark Robert; LEVITT Malcolm; MAMONE Salvatore; OLLIVIER Jacques; ROLS Stephane and Richard J. Whitby. (2015). The Quantum Dynamics of H2O molecules encapsulated inside C60: symmetry-breaking and the role of inter-cage electric dipole interactions. Institut Laue-Langevin (ILL) doi:10.5291/ILL-DATA.7-05-447
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