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摘要: 介绍了一种基于材料中的化学键和原子的近邻原子数基础上的碳相及其相关纳米结构的分类新方法。该分类方法不仅可以描述已有碳结构,还可用于预测新的碳物相和结构。通过连接、原子叠加、以及已有结构转变可以获得新结构。使用这种方法可以用来预测金刚石晶系,发现了由原子放置在的等同位置处的30种类金刚石结构,其中18种结构为首次预测所得。Abstract: New schemes of structural classification for carbon phases and nanostructures have been proposed, which are based on the types of chemical bonds formed and the numbers of the nearest neighbors with which each atom forms covalent bonds. The classification schemes can describe not only the known phases, but also new phases and nanostructures. New phases can be derived by linking, superpositioning or cutting precursor structures. The classification scheme has been used to predict diamond polymorphs, yielding thirty diamond-like phases that consist of atoms in equivalent crystallographic positions and eighteen of which were predicted for the first time.
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Key words:
- Diamond crystal /
- Diamond-like carbon /
- Fullerenes /
- Graphite /
- Nanotubes
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