Can we predict the location of impurities in diamond nanoparticles?
Can we predict the location of impurities in diamond nanoparticles?
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DOI：
10.1016/j.diamond.2007.05.011
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发表时间：
2007-12-01
影响因子：
4.1
通讯作者：
Sternberg, M.
中科院分区：
文献类型：
--
作者：
Barnard, A. S.;Sternberg, M.
尽管大多数商业纳米金刚石都含有杂质，但在很大程度上仍然不知道某个特定的物质是位于纳米晶体的核心还是表面。这个问题是有意义的，因为在前一种情况下，合适的原子可以作为掺杂剂，但在后一种情况下，它将仅仅是一种吸附物。本文提出了电弧密度函数紧密结合模拟，研究了金刚石纳米晶体中取代态氮和硼的势能面，并直接比较了许多晶体学不等效位点的结果。结果预测，氮和硼在巴克金刚石和纳米金刚石的核心中是亚稳的，因此不太可能作为这些纳米颗粒中的稳定掺杂剂。(C) 2007 Elsevier B.V.版权所有
Although most commercial nanodiamonds contain impurities, it is still largely unknown whether a given species will be located within the core or at the surface of the nanocrystals. This question is significant, since in the former case a suitable atom may act as a dopant, but in the latter case it will merely be an adsorbate. Presented here arc density functional tight-binding simulations examining the potential energy surface of substitutional nitrogen and boron in diamond nanocrystals, directly comparing results for a number of crystallographically inequivalent sites. The results predict that both nitrogen and boron are metastable within the core of bucky-diamond and nanodiamond, and are therefore unlikely to be stable as dopants within these nanoparticles. (C) 2007 Elsevier B.V. All rights reserved.