Surface atomic properties of tetrahedral amorphous carbon

摘要

The surface energy and surface atomic structure of tetrahedral amorphous carbon has been calculated by an ab-initio method. The surface atoms are found to reconstruct into sp~2 sites often bonded in graphitic rings. Placing the dangling bonds on adjacent surface atoms lower then-energy by pi-bonding and this is the source of the low surface energy. The even lower surface energy of hydrogenated amorphous carbon (a-C:H) is due to the hydrogenation of all broken surface bonds.