Systematic Enumeration of sp(3) Nanothreads.
Systematic Enumeration of sp(3) Nanothreads.
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DOI：
10.1021/acs.nanolett.5b01343
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发表时间：
2015-08
期刊：
影响因子：
10.8
通讯作者：
En-shi Xu;P. Lammert;V. Crespi
中科院分区：
文献类型：
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作者：
En-shi Xu;P. Lammert;V. Crespi
最近，在大体积高压电池中缓慢减压结晶苯，合成了一种新型的sp（3）碳的一维同素异形体，其中苯分子的堆叠柱重新杂交成有序的纳米线晶体。苯的祖先分子的功能作为六价一维超原子与多个结合位点。在这里，我们列举了他们的六价键的几何形状，认识到原子间连接的重复单元（“拓扑晶胞”）不需要与晶体学晶胞一致，并确定最积极有利的情况下。一个或两个苯环与至少两个键互连每个相邻的环对的拓扑晶胞，容纳50个拓扑不同的纳米线，其中15个是在80毫电子伏/碳原子的最稳定的成员。非周期螺旋度的优化揭示了最稳定的结构是手性的。我们推广了欧拉环计数规则，以涵盖这种新形式的非常薄的一维碳，计算了它们的物理性质，并提出了一个命名惯例，可以推广到处理从其他祖分子形成的纳米线。
Slow decompression of crystalline benzene in large-volume high-pressure cells has recently achieved synthesis of a novel one-dimensional allotrope of sp(3) carbon in which stacked columns of benzene molecules rehybridize into an ordered crystal of nanothreads. The progenitor benzene molecules function as six-valent one-dimensional superatoms with multiple binding sites. Here we enumerate their hexavalent bonding geometries, recognizing that the repeat unit of interatomic connectivity ("topological unit cell") need not coincide with the crystallographic unit cell, and identify the most energetically favorable cases. A topological unit cell of one or two benzene rings with at least two bonds interconnecting each adjacent pair of rings, accommodates 50 topologically distinct nanothreads, 15 of which are within 80 meV/carbon atom of the most stable member. Optimization of aperiodic helicity reveals the most stable structures to be chiral. We generalize Euler's rules for ring counting to cover this new form of very thin one-dimensional carbon, calculated their physical properties, and propose a naming convention that can be generalized to handle nanothreads formed from other progenitor molecules.