Substitutional boron in nanodiamond, bucky-diamond, and nanocrystalline diamond grain boundaries
Substitutional boron in nanodiamond, bucky-diamond, and nanocrystalline diamond grain boundaries
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DOI：
10.1021/jp0634252
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发表时间：
2006-10-05
影响因子：
3.3
通讯作者：
Sternberg, M.
中科院分区：
文献类型：
--
作者：
Barnard, A. S.;Sternberg, M.
尽管多年来已知硼是块状金刚石中的成功掺杂剂，但仍在开发用硼有效掺杂纳米晶金刚石。一般来说，硼在纳米金刚石中的位置、构型和键合结构仍然是未知的，包括它是否位于薄膜的晶粒或晶界内以及它是在纳米颗粒的核心内还是在纳米颗粒的表面上的基本问题。这里提出的是密度泛函紧束缚模拟检查的配置，势能面，和电子电荷的替代硼在各种类型的纳米晶金刚石。结果预测，硼很可能位于孤立颗粒的表面和薄膜样品的晶界。
Although boron has been known for many years to be a successful dopant in bulk diamond, efficient doping of nanocrystalline diamond with boron is still being developed. In general, the location, configuration, and bonding structure of boron in nanodiamond is still unknown, including the fundamental question of whether it is located within grains or grain boundaries of thin films and whether it is within the core or at the surface of nanoparticles. Presented here are density functional tight-binding simulations examining the configuration, potential energy surface, and electronic charge of substitutional boron in various types of nanocrystalline diamond. The results predict that boron is likely to be positioned at the surface of isolated particles and at the grain boundary of thin-film samples.