Rankin Rees B, Sholl David S
Department of Chemical Engineering, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, USA.
Langmuir. 2006 Sep 12;22(19):8096-103. doi: 10.1021/la0613272.
Density Functional Theory calculations have been used to predict the structures of dense glycine and alanine adlayers on Cu(3,1,17)(S). Facets of this chiral Cu surface result from adsorbate-induced surface reconstruction when glycine or alanine are adsorbed and annealed on Cu(100). We have calculated the surface energy changes associated with this surface reconstruction. Our results allow the enantiospecificity of this reconstruction following adsorption of enantiopure or racemic alanine on Cu(100) to be discussed. The overall stability of glycine and alanine adlayers on Cu(3,1,17)(S) arises from an interplay between the formation of chemical bonds with the Cu surface, deformations in the adsorbed molecules during adsorption, and intermolecular hydrogen bonds within the adlayer; none of these factors individually dominates.
密度泛函理论计算已被用于预测Cu(3,1,17)(S)上密集甘氨酸和丙氨酸吸附层的结构。当甘氨酸或丙氨酸吸附并在Cu(100)上退火时，这种手性铜表面的晶面是由吸附质诱导的表面重构产生的。我们计算了与这种表面重构相关的表面能变化。我们的结果使得能够讨论对映纯或外消旋丙氨酸吸附在Cu(100)上后这种重构的对映体特异性。甘氨酸和丙氨酸吸附层在Cu(3,1,17)(S)上的整体稳定性源于与铜表面形成化学键、吸附过程中吸附分子的变形以及吸附层内分子间氢键之间的相互作用；这些因素中没有一个单独起主导作用。
