Atomic structure of the 3C-SiC(001) surface reconstructions

Stable configurations of surface reconstructions of the Si-terminated 3C-SiC(001) surface with additional Si atoms are discussed using the molecular dynamics (MD) simulations. ''Two dimers unit'', in which two additional Si dimers sandwiched between surface Si dimers along the 3C-SiC[110] direction, was derived as the stable surface structure unit. Covering the Si-terminated 3C-SiC(001) surface with the ''Two dimers units'' and a adding the interrupting s-Si dimer rows between the ''Two dimers units'' resulted in the (3x2), (5x2), (7x2), reconstructions whose general expression was ((3+2n)x2). Dangling bond density of these odd number surface reconstructions were expressed as 4+4n/((3+2n)x2).