Surface structure of cubic diamond nanowires

Presented are results of our ab initio study of the surface reconstruction and relaxation of (1 0 0) surfaces on diamond nanowires. We have used a density function theory within the generalized-gradient approximation using the Vienna ab initio simulation package, to consider dehydrogenated and hydrogenated surfaces. Edges of nanowires offer a new challenge in the determination of surface structure. We have applied the methodology for stepped diamond (1 0 0) surfaces to this problem, and consider it useful in describing diamond nanowire edges to first approximation. We have found that dimer lengths and atomic layer depths of the C(1 0 0)(2 × 1) and C(1 0 0)(2 × 1):H nanowire surfaces differ slightly from those of bulk diamond and nanodiamond surfaces. The aim of this study is provide a better understanding of the effects of nano-scale surfaces on the stability of diamond nanostructures.