附于表面的分子齿轮之间的互锁机构
Interlocking mechanism between molecular gears attached to surfaces
摘要：
虽然分子机器在纳米科学研究和应用中发挥着越来越重要的作用，但对分子齿轮（齿轮）的研究和理解仍然不足，这是驱动更大的相关分子机器系统不可或缺的基本组件。采用从头计算，我们研究了由吸附在金属或石墨烯表面上的分子组成的模型系统，从非常简单的三臂齿轮（如PF3和NH3）到基于碳环的更大的多臂齿轮。我们详细探讨了这些相对简单的分子从一个齿轮到下一个齿轮的慢旋转运动的传输，从而分离和揭示相关的分子间相互作用的机制。讨论了分子齿轮不同于一般宏观刚性齿轮的几个特点，特别是臂的柔性和相邻齿轮互锁臂间的滑动和跳跃。基本的理论概念强烈表明，其他类似的结构也可能表现出类似的行为，这可能会激发未来的探索设计大型相关分子机器。
英文摘要：
While molecular machines play an increasingly significant role in nanoscience research and applications, there remains a shortage of investigations and understanding of the molecular gear (cogwheel), which is an indispensable and fundamental component to drive a larger correlated molecular machine system. Employing ab initio calculations, we investigate model systems consisting of molecules adsorbed on metal or graphene surfaces, ranging from very simple triple-arm gears such as PF3 and NH3 to larger multi-arm gears based on carbon rings. We explore in detail the transmission of slow rotational motion from one gear to the next by these relatively simple molecules, so as to isolate and reveal the mechanisms of the relevant intermolecular interactions. Several characteristics of molecular gears are discussed, in particular the flexibility of the arms and the slipping and skipping between interlocking arms of adjacent gears, which differ from familiar macroscopic rigid gears. The underlying theoretical concepts suggest strongly that other analogous structures may also exhibit similar behavior which may inspire future exploration in designing large correlated molecular machines.
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