标题： 通过增大碳纳米管纳米反应器的直径，将磷的同素异形体从方形柱状结构转变为平面锯齿形纳米带 显示英文标题

标题： Changing the Phosphorus Allotrope from a Square Columnar Structure to a Planar Zigzag Nanoribbon by Increasing the Diameter of Carbon Nanotube Nanoreactors

摘要： 元素磷纳米结构以存在大量同素异形体而闻名，这限制了它们作为半导体的用途。 为了限制这种结构多样性，我们选择性地在碳纳米管（CNTs）中合成准一维磷纳米结构，这些碳纳米管既作为稳定的模板又作为纳米反应器。 尽管锯齿形磷纳米带优先在内径超过1.4 nm的碳纳米管中形成，但此前未知的磷方形柱状结构被观察到在更窄的纳米管中形成。 我们的研究结果得到了电子显微镜和拉曼光谱观察以及从头算密度泛函理论计算的支持。 我们的计算结果表明，方形柱状结构优先在内径约为1.0 nm的碳纳米管中形成，而黑磷纳米带则优先在内径为4.1 nm的碳纳米管中形成，锯齿形纳米带在能量上优于扶手椅形纳米带。 我们的理论预测与实验结果一致。 显示英文摘要

摘要： Elemental phosphorus nanostructures are notorious for a large number of allotropes, which limits their usefulness as semiconductors. To limit this structural diversity, we synthesize selectively quasi-1D phosphorus nanostructures inside carbon nanotubes (CNTs) that act both as stable templates and nanoreactors. Whereas zigzag phosphorus nanoribbons form preferably in CNTs with an inner diameter exceeding 1.4 nm, a previously unknown square columnar structure of phosphorus is observed to form inside narrower nanotubes. Our findings are supported by electron microscopy and Raman spectroscopy observations as well as ab initio density functional theory calculations. Our computational results suggest that square columnar structures form preferably in CNTs with inner diameter around 1.0 nm, whereas black phosphorus nanoribbons form preferably inside CNTs with 4.1 nm inner diameter, with zigzag nanoribbons energetically favored over armchair nanoribbons. Our theoretical predictions agree with the experimental findings.