标题： 解析甲醇簇吸附在石墨烯表面的集合性质 分子动力学模拟的见解 显示英文标题

标题： Unraveling the Conglomeratic Nature of Methanol Clusters Adsorbed on Graphene Surfaces. Insights from Molecular Dynamics Simulations

摘要： 手性在吸附现象中的表达构成了一个重要课题，不仅与涉及固体表面的不对称转化相关，还与地球上和地外环境中同手性的出现有关。 甲醇（MeOH）在石墨/石墨烯上的聚集，作为最理想的吸附剂-吸附质系统之一，形成了不同尺寸的环状簇岛（Nano. Lett., 2016, 16, 3142-3147）。 在这里，我们展示了这种聚集以手性选择性的方式发生，根据簇的大小形成二维聚集体，这与巴斯德拆分的对映体非常相似。 同手性序列通过氢键和其他非共价相互作用结合在一起，其绝对构型可以适当指定。 此外，还提供了关于二维外消旋体和聚集体之间二元论的讨论。 另外，目前的模拟展示了广泛的开链和环状结构，即使一些离散的环是主要物种，这也与先前的实验数据和理论建模一致。 我们的结果显示，MeOH团簇表现出接近实验值的结合能，并且在高达120 K甚至150 K的温度下仍保持完整。 显示英文摘要

摘要： The expression of chirality in adsorption phenomena constitutes an important topic, not only relevant to asymmetric transformations involving solid surfaces, but also to the emergence of homochirality in both terrestrial and extraterrestrial scenarios. Methanol (MeOH) aggregation on graphite/graphene, one of the most idealized adsorbate-adsorbent systems, lead to islands of cyclic clusters of different sizes (Nano. Lett., 2016, 16, 3142-3147). Here, we show that this aggregation occurs enantioselectively affording 2D conglomerates depending on the size of clusters, in close analogy to a Pasteurian racemate. Homochiral sequences are held together by hydrogen bonding and other non-covalent interactions, whose absolute configurations can be appropriately specified. A discussion involving the dichotomy between 2D racemates and conglomerates, is offered as well. In addition, the present simulations showcase a broad range of acyclic and cyclic structures, even if some discrete rings are the dominant species, in agreement with previous experimental data and theoretical modeling. Our results indicate that MeOH clusters show binding energies close to the experimental values, remaining intact at temperatures as high as 120 K and up to 150 K.