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Ab Initio Modeling of Diamond Nanowire Structures

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posted on 15.07.2003, 00:00 by A. S. Barnard, S. P. Russo, I. K. Snook
Presented are results of our ab initio study of the structural relaxation of diamond nanowires, with dodecahedral and cubododecahedral morphology, showing that the energetic and structural stability of a diamond nanowire is dependent on both the surface morphology and the crystallographic direction of the principal axis. Although all structures under consideration exhibited significant changes in the length and cross-sectional area, nanowires with the principal axis in the [110] direction appear less structurally favorable.