方形截面碳纳米管的从头算研究
Carbon Nanotube with Square Cross-section: An Ab Initio Investigation
摘要：
最近，Lagos等人（Nature Nanotechnology 4，149（2009））报道了发现最小可能的银方形截面纳米管。一个自然的问题是，类似的碳纳米管是否存在。在这项工作中，我们报告从头计算结果的结构，稳定性和电子性质的假设结构。我们的研究结果表明，稳定的（或至少亚稳态）结构是可能的金属属性。它们还表明，这些结构可以通过从SWNT（2，2）直接相互转化获得。大型有限立方烷样低聚物，拓扑相关的这些新的管进行了研究。
英文摘要：
Recently, Lagos et al. (Nature Nanotechnology 4, 149 (2009)) reported the discovery of the smallest possible silver square cross-section nanotube. A natural question is whether similar carbon nanotubes can exist. In this work we report ab initio results for the structural, stability and electronic properties for such hypothetical structures. Our results show that stable (or at least metastable) structures are possible with metallic properties. They also show that these structures can be obtained by a direct interconversion from SWNT(2,2). Large finite cubane-like oligomers, topologically related to these new tubes were also investigated.
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