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- W2016997641 abstract "The adsorption of vinyl fluoride on the rutile TiO2(1 1 0) surface has been simulated, on the basis of a recently proposed experimental model, using hybrid-exchange density functional theory. Different surface coverages have been considered and the lateral interaction between adsorbed vinyl fluoride molecules has been quantified through a simple model of nearest and next nearest neighbouring molecules. The vibrational frequencies of the adsorbed molecule have been calculated and are found to be in excellent agreement with those observed providing support for the proposed adsorption model. The effect of the adsorption on the electronic structure of the molecule and the surface have been characterised by computing electrostatic potential maps and the local density of states." @default.
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- W2016997641 date "2006-01-01" @default.
- W2016997641 modified "2023-09-23" @default.
- W2016997641 title "A quantum-mechanical study of the vinyl fluoride adsorbed on the rutile TiO2(110) surface" @default.
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- W2016997641 doi "https://doi.org/10.1016/j.susc.2005.10.032" @default.
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