An efficient method for computing the binding energy of an adsorbed molecule within a periodic approach. The application to vinyl fluoride at rutile TiO2(110) surface

作者：Scaranto J^*; Mallia G; Harrison N M

来源：Computational Materials Science, 2011, 50(7): 2080-2086.

DOI：10.1016/j.commatsci.2011.02.011

• Adsorption energetics
• Periodic approach
• Vinyl fluoride
• Titanium dioxide
• Oxides

A model for investigating surface adsorption in the limit of low coverage within a periodic supercell formalism is described. The model facilitates the analysis of the contributions to the adsorption energy in terms of interaction, distortion and binding constants defined between nearest and next-nearest adsorbed molecules; both direct and surface-mediated effects are considered. As an example the adsorption of vinyl fluoride at the rutile TiO2(1 1 0) surface is studied.

• 出版日期2011-5