Cycloaddition reactions of cyanogen (C₂N₂) on the Si(100)-2×1 surface

The surface reactions of cyanogens on Si(100)-2×1 surface were studied by using multireference as well as densit functional theories in combination with the surface integrated molecular orbital molecular mechanics. It was observed that the [2+2], the [4+2] and the triangle shape product were stable in the initial surface reactions. The study of surface isomerization revealed that kinetically favorable channels exist between the initially formed low-temperature species and the high-temperature species, indicating that surface morphology changes gradually as a function of surface temperature. It was shown that the subsequent surface isomerizations were the key reactions to better understand the complex structures and their properties.