Ab Initio Modeling of Diamond Nanowire Structures
Ab Initio Modeling of Diamond Nanowire Structures
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DOI：
10.1021/nl034169x
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发表时间：
2003-07
期刊：
影响因子：
10.8
通讯作者：
A. Barnard;S. Russo;I. Snook
中科院分区：
文献类型：
--
作者：
A. Barnard;S. Russo;I. Snook
提出的是我们的从头计算研究的金刚石纳米线的结构弛豫的结果，与十二面体和立方十二面体的形态，表明金刚石纳米线的能量和结构的稳定性是依赖于表面形态和主轴的结晶方向。虽然所有的结构在考虑中表现出显着的长度和横截面积的变化，与主轴在[110]方向的纳米线似乎不太有利的结构。
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.