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Footprint Organization Of Chiral Molecules On Metallic Surfaces

机译：金属表面上手性分子的足迹组织

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We study the behavior of chiral molecules adsorbed on clean metallic surfaces using a lattice-gas model and Monte Carlo simulation. The aim is to model and simulate the structure (footprints and organization) formed by molecules on the surface as they adsorb. The model, which is applicable to chiral species like S- and R-alanine, or similar, discloses the conditions to generate different ordered phases that have been observed in experiments by other authors. In our model, each enantiomer may adsorb in two different configurations (species) and several effects are taken into account: inhibition, blockage of neighboring adsorptive sites (steric effects) and promotion of sites representing, in some sense, modifications in the surface properties due to molecule-surface interactions. These adsorption rules are inspired by the enantiomeric character of adsorbed species. We perform a systematic study of the different phases formed in order to qualitatively understand the mechanism for the formation of adsorbate structures experimentally found by other authors.
机译：我们使用晶格气体模型和蒙特卡洛模拟研究吸附在干净的金属表面上的手性分子的行为。目的是对分子在吸附时形成的结构（足迹和组织）进行建模和模拟。该模型适用于诸如S-和R-丙氨酸等手性物种，公开了产生不同有序相的条件，其他作者已经在实验中观察到了这种条件。在我们的模型中，每种对映异构体可能以两种不同的构型（物种）吸附，并考虑了以下几种作用：抑制，相邻吸附位点的阻滞（空间效应）和促进位点的作用，这些位点在某种意义上表示表面性质的改变。分子表面相互作用。这些吸附规则是受吸附物种的对映体特征启发的。我们对形成的不同相进行系统的研究，以定性地了解其他作者实验发现的吸附物结构形成的机理。

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