Surface structure of cubic diamond nanowires

Presented are results of our ab initio study of the surface reconstruction and relaxation of (100) 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 (100) 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(100)(2 x 1) and C(100)(2 x 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. (C) 2003 Elsevier B.V. All rights reserved.