Adsorption of Benzene on 4H-SiC (0001) Surface: First Principles Calculations

Abstract

We study adsorption of the benzene molecule on the Si terminated (0001) surface of 4H-SiC by performing rst principles calculations in the framework of density functional theory. We nd out that chemical reaction leading to the chemisorption of benzene on the surface has endothermic character. The adsorbed benzene molecule is bounded to two surface Si atoms and it does not lose its integrity, however, it undergoes strong deformations and causes distortion of the substrate. We analyze also changes in the electronic structure caused by benzene adsorption.