Density Functional Study of the Cluster Model of SnO<sub>2</sub>(110) Surface Modified by Benzoic Acids

Abstract

The properties of the modified surface of SnO 2 (110) with benzoic acid (Y-C 6 H 4-COOH: Y is para position relative to-COOH group) derivatives were investigated using density functional theory. Zehner et al. mentioned that the modification of surface dipole moment made it possible to tune the work function of the system. The experiment of Ganzorig et al. showed that there was a linear relationship between the dipole moment of the binding molecule and the work function change of the system using the modified surface of indium-tin oxide (ITO) with some benzoic acid derivatives. To elucidate the relation between the dipole moment of the molecule and the work function change, we investigated the modified surface of SnO 2 (110) using Sn 7 O 14 cluster model which was embedded in the fixed point charges. On the modification of the surface, benzoic acid derivatives were bound to SnO 2 surface. By changing the terminal group of benzoic acid with H, Cl, F, CF 3 and CCl 3 , the work function changed and the dipole moment of the binding molecules of the modified SnO 2 (110) were evaluated. The results showed that there was a linear relationship between the dipole moment of the binding molecules and the work function changed. From this relation, the average value of the dipole moments of Sn-OOC linkage at the surface was also evaluated.

Artificial photosynthesis: photoanodes based on polyquinoid dyes onto mesoporous tin oxide surface

“…a bidentated linker where the two carboxylic oxygens of the dye are linked to two tin atoms located at the surface of the SnO 2 slab). The proton originally belonging to the carboxylic group of the dye is bound to a surface oxygen of the SnO 2 slab [55,56]. The relevant frontier molecular orbitals and the energy levels of KuQ3C@SnO 2 are represented in Fig.…”

Density Functional Study of Benzoic Acid Derivatives Modified SnO2 (110) Surface

“…Recently, the progress of the quantum chemical calculation enables us to understand the phenomena from the electronic structure point of view. In our previous work [22], work function change was investigated by quantum mechanical calculation using a cluster model of SnO 2 . However, the estimated work function changes were higher than that of experimental measurements on benzoic acid SAM on indiumtin oxide (ITO) [17].…”