In topological band theory, phonon boundary modes consequence of a topologically non-trivial band structure feature desirable properties for atomically-precise technologies, such as robustness against defects, waveguiding, and one-way transport. These topological phonon boundary modes remain to be studied both theoretically and experimentally in synthetic materials, such as polymers and supramolecular assemblies at the atomistic level under thermal fluctuations. Here we show by means of molecular simulations, that surface-confined Su-Schrieffer-Heeger (SSH) phonon analogue models express robust topological phonon boundary modes at heavy boundaries and under thermal fluctuations. The resulting bulk-heavy boundary correspondence enables patterning of boundary modes in polymer chains and weakly-interacting supramolecular lattices. Moreover, we show that upon excitation of a single molecule, propagation along heavy-boundary modes differs from free boundary modes. Our work is an entry to topological vibrations in supramolecular systems, and may find applications in the patterning of phonon circuits and realization of Hall effect phonon analogues at the molecular scale.

在拓扑能带理论中，拓扑非平凡能带结构的声子边界模式具有原子精确技术所需的特性，例如抗缺陷的鲁棒性、波导和单向传输。这些拓扑声子边界模式仍有待在合成材料中进行理论和实验研究，例如热波动下原子水平的聚合物和超分子组装体。在这里，我们通过分子模拟表明，表面受限的 Su-Schrieffer-Heeger （SSH） 声子模拟模型在重边界和热波动下表达了鲁棒的拓扑声子边界模式。由此产生的本体重边界对应使得聚合物链和弱相互作用的超分子晶格中的边界模式图案化成为可能。此外，我们表明，在单个分子激发时，沿重边界模式的传播与自由边界模式不同。我们的工作是超分子系统中拓扑振动的入口，并可能在声子电路的图案化和分子尺度上霍尔效应声子类似物的实现中找到应用。