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Publication

Title:Study of translational, librational and intra-molecular motion of adsorbed liquid water monolayers at various TiO2 interfaces
Authors:Ritwik S. Kavathekar, Niall J. English, J. M. D. MacElroy, 2011
Abstract: Equilibrium classical molecular dynamics (MD) simulations have been performed to investigate the vibrational motion of water in contact with rutile-(110), rutile-(100), rutile-(001), anatase-(101) and anatase-(001) surfaces at room temperature (300‚ÄČK). The vibrational density of states (VDOS) of the first adsorbed monolayer of liquid water has been analysed for each surface. These have been compared with reported experimental INS values involving rutile and anatase polymorph surfaces, along with ab initio MD results. It is observed that good qualitative agreement is obtained for the rutile-(110) and the anatase-(101) surfaces with the corresponding experimental VDOS. A significant contribution from librational dynamics is found for planar rutile surfaces, but no such demarcation is seen in the experimental VDOS.
ICHEC Project:Simulation of photo-electronic excitation in titania nanofilms
Publication:Molecular Physics 109 (22), pp 2645-2654, November 2011
URL: http://dx.doi.org/10.1080/00268976.2011.627884
Keywords: molecular dynamics; titania; water; vibrational motion
Status: Published

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