速報
熱力学計算によるチオール・カルボン酸の様々な無機基板表面への化学吸着の考察
2012 年 55 巻 3 号 p. 108-111
詳細
2012 年 55 巻 3 号 p. 108-111
Thiols and carboxylic acids are important molecules for the anchor of Self-Assemble Monolayer (SAM) on metal surface in organic devices. In order to consider whether carboxylate or thiolate adsorbs on various metals, adsorption energies of methanthiolate and acetate on various metals were thermodynamically calculated using basic quantities of formation enthalpies of metal oxides (Hf(MxOy)) and metal sulfide (Hf(MxSy)). The calculations were carried out for the adsorption on clean, O adsorbed, and OH adsorbed surface. The results suggested that methanethiolate adsorbs on all clean metals, and on O and OH adsorbed metals except Ti and Al (the high Hf(MxOy) metals). On the other hand, acetate adsorbed on all O and OH covered metals, and the clean metals except Au, Ag and Pt (the low Hf(MxOy) metals). As the modification of electrodes using SAM is carried out under atmospheric and liquid conditions, it is considered that thiols prefer the adsorption on the low Hf(MxOy) metals to the high Hf(MxOy) metals, on the contrary, carboxylic acids prefer the adsorption on the high Hf(MxOy) metals to the low Hf(MxOy) metals.
