Matysik Sabine C, Wales David J, Jenkins Stephen J
Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom.
Phys Rev Lett. 2021 Apr 23;126(16):166101. doi: 10.1103/PhysRevLett.126.166101.
Chiral surfaces offer great potential as a medium for enantioselective synthesis or separation, yet their dynamic enantiospecific interactions with adsorbates are not well understood. Here, the influence of chiral surfaces on the molecular rotations of desorbing molecules is investigated. Formic acid desorption from Cu{531} and Cu{110} serve as model systems for desorption processes of an achiral adsorbate from a chiral and an achiral surface. Our first-principles molecular dynamics study reveals a much larger and more directed angular momentum for molecules desorbing from the chiral surface and a clear preference for one sense of rotation. This result provides new insight into desorption and adsorption processes and propensities on chiral surfaces.
手性表面作为对映选择性合成或分离的介质具有巨大潜力，但其与吸附质的动态对映体特异性相互作用尚未得到充分理解。在此，研究了手性表面对解吸分子分子旋转的影响。甲酸从Cu{531}和Cu{110}上的解吸作为非手性吸附质从手性和非手性表面解吸过程的模型体系。我们的第一性原理分子动力学研究表明，从手性表面解吸的分子具有更大、更有方向性的角动量，并且明显偏好一种旋转方向。这一结果为手性表面上的解吸和吸附过程及倾向提供了新的见解。
