Unveiling the Atomic Structure of Single-Wall Boron Nanotubes
Unveiling the Atomic Structure of Single-Wall Boron Nanotubes
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DOI：
10.1002/adfm.201304146
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发表时间：
2014-07-01
影响因子：
19
通讯作者：
Cuniberti, Gianaurelio
中科院分区：
文献类型：
--
作者：
Kunstmann, Jens;Bezugly, Viktor;Cuniberti, Gianaurelio
尽管最近在合成硼纳米管(BNT)方面取得了成功，但其壁上的原子排列尚未确定，关于其基本性质的许多问题仍然存在。在这里，通过第一性原理分子动力学模拟揭示了BNTs的动态稳定性。实验发现，直径大于0.6 nm的独立单壁BNTs在实验报道的870℃或更高的合成温度下是热稳定的。热稳定的BNTs的管壁具有多种不同的三角-六方混合形貌。这些结果证实了三角-六边形混合形态作为原子稀薄硼的结构范例的重要性。
Despite recent successes in the synthesis of boron nanotubes (BNTs), the atomic arrangement of their walls has not yet been determined and many questions about their basic properties remain. Here, the dynamic stability of BNTs is unveiled by means of first-principles molecular dynamics simulations. Free-standing, single-wall BNTs with diameters larger than 0.6 nm are found to be thermally stable at the experimentally reported synthesis temperature of 870 degrees C and higher. The walls of thermally stable BNTs are found to have a variety of different mixed triangular-hexagonal morphologies. These results substantiate the importance of mixed triangular-hexagonal morphologies as a structural paradigm for atomically thin boron.