Functionalization of diamond (001)‐2 × 1 surface by cycloaddition of 1,3‐cyclohexadiene: A theoretical study

Abstract

Density functional theory calculations have been used to study [4 ϩ 2] and [2 ϩ 2] cycloaddition reaction between 1,3-cyclohexadiene and diamond (001)-2 ϫ 1 surface. The calculations revealed four possible reaction pathways for 1,3-cyclohexadiene with the surface dimmers of diamond. Full geometry-optimized structures were obtained for all products, including intradimer and interdimer reaction products. These results were analyzed both in terms of the total energy values and the detailed optimized geometries. We found that the intradimer [4 ϩ 2] product is energetically favored over the other products, and the barrier to intradimer [4 ϩ 2] addition is lower than the other additions, so the intradimer [4 ϩ 2] product is expected to be the dominant product on the surface.