Interaction of organic molecules with the TiO2 (110) surface: ab inito calculations and classical force fields

The Journal of Physical Chemistry. B
Maria L SushkoAlexander L Shluger

Abstract

We have studied the adsorption of a number of organic molecules consisting of methyl, benzyl, and carboxylic groups on the rutile TiO2 (110) surface using both ab initio and atomistic simulation techniques. We have tested the applicability of a simple embedded cluster model to studying the adsorption of small organic molecules on the perfect rutile TiO2 (110) surface, and used this model to develop a classical force field for the interactions of a wide class of organic molecules consisting of these groups with the rutile TiO2 (110) surface. The force field accounts for physisorption and ionic bonding of organic molecules at the surface. It allows the reproduction of adsorption energies and of geometries of organic molecules on the rutile surface. It should be useful for studying diffusion of these molecules and their manipulation with use of AFM and STM tips.

References

Jun 15, 1994·Physical Review. B, Condensed Matter·M RamamoorthyR D King-Smith
Dec 6, 2002·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Yi LuoJames R Heath
Jul 21, 2006·The Journal of Physical Chemistry. B·A S FosterA L Shluger

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Citations

Jan 14, 2016·Journal of the American Chemical Society·Kulbir Kaur GhumanChandra Veer Singh
Feb 20, 2013·Journal of Computational Chemistry·Claudia R HerbersNico F A van der Vegt
Jul 21, 2010·Journal of Computational Chemistry·Maria L SushkoAlexander L Shluger
Oct 20, 2009·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Szymon GodlewskiMarek Szymonski
Mar 28, 2008·Physical Chemistry Chemical Physics : PCCP·S Köppen, W Langel
Mar 11, 2011·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Thomas TrevethanLev Kantorovich
Nov 18, 2017·Journal of Materials Science. Materials in Medicine·Fang JiaWangxi Wu
May 11, 2012·Chemistry : a European Journal·Carlos Sanchez-SanchezJose A Martin-Gago
Oct 23, 2008·Chemical Reviews·John H HardingJames A Elliott
Oct 11, 2017·Journal of Chemical Theory and Computation·Andrej BergKaren Johnston

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