Sergei Skokov

A theoretical analysis of a diamond (100)‐(2×1) dimer bond

The nature of the bonding between the carbon atoms of reconstructed dimers on a dehydrogenated (100)‐(2×1) diamond surface is examined. Utilizing a complete active space self‐consistent field (CASSCF) description and a 6‐31G** basis set it is demonstrated that such dimer units form a biradical and are not purely π bonded as has often been conjectured. The significance of these findings for growth mechanisms on diamond surfaces involving radical sites is discussed.