Density Functional Study of the Cluster Model of SnO₂(110) Surface Modified by Benzoic Acids

Tegshjargal Khishigjargal, Namsrai Javkhlantugs, Chimed Ganzorig, Youji Kurihara, Masaru Sakomura, Kazuyoshi Ueda

Center for Nanoscience and Nanotechnology & Department of Chemical Technology, School of Chemistry and Chemical Engineering, National University of Mongolia, Ulaanbaatar, Mongolia.
Department of Advanced Materials Chemistry, Graduate School of Engineering, Yokohama National University, Yokohama, Japan.

DOI: 10.4236/wjnse.2013.33007                

Abstract

The properties of the modified surface of SnO₂(110) with benzoic acid (Y-C₆H₄-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 SnO₂(110) using Sn₇O₁₄ cluster model which was embedded in the fixed point charges. On the modification of the surface, benzoic acid derivatives were bound to SnO₂ surface. By changing the terminal group of benzoic acid with H, Cl, F, CF₃ and CCl₃, the work function changed and the dipole moment of the binding molecules of the modified SnO₂(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.

Keywords

Benzoic Acid Derivatives; Dipole Moment; Work Function Change; Cluster Model; Modification of Surface

Conflicts of Interest

The authors declare no conflicts of interest.

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