SURFACE-PROPERTIES OF DIAMOND(111) - 1X1, 2X1, AND 2X2 RECONSTRUCTIONS

Stable clean and hydrogenated (111) surface reconstructions found bg d ensity-functional molecular dynamics (DF-MD) are characterized in term s of their vibrational and electronic properties. Electronic charge de nsity distributions at the surface and surface projected vibrational d ensities of states (VDOS) are compared with recent experiments (STM, H REELS). They represent signatures of the considered surfaces that migh t be used to understand and to classify as-grown surfaces. In particul ar; we prove hydrogenated (2 x 1) reconstructed chains to coexist next to a (2 x 2) reconstruction formed by adsorbed CH3 radicals on the sa me as-grown (111) facet. The implications of the simultaneous detectio n of both surface reconstructions for diamond growth are discussed.