Adsorption of Chiral Hydrocarbons on Chiral Platinum Surfaces
Adsorption of Chiral Hydrocarbons on Chiral Platinum Surfaces
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手性碳氢化合物在手性铂表面上的吸附
DOI：
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发表时间：
1998
期刊：
影响因子：
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通讯作者：
D. Sholl
中科院分区：
文献类型：
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作者：
D. Sholl
用Monte Carlo模拟方法计算了手性碳氢化合物在阶梯状Pt表面上的结合能和构型。McFadden等人最近已经表明，许多阶梯式单晶表面具有手性特征，并且吸附在这些表面上的手性分子应该显示出对映体特异性性质[McFadden，C. F.地; Cremer，P. S.; Gellman，A. J. Langmuir 1996，12，2483]。这里提出的结果提供了第一个理论预测的这种现象，通过测量手性铂表面上的手性烃的结合能的对映体的位移。对映体的位移，应该很容易检测到使用程序升温解吸实验的多个例子被确定。吸附物的大小和表面结构上的结合能对映体位移的大小的作用进行了讨论。
Binding energies and configurations of chiral hydrocarbons adsorbed on stepped Pt surfaces are calculated using Monte Carlo simulations. McFadden et al. have recently shown that many stepped single-crystal surfaces have chiral characteristics and that chiral molecules adsorbed on these surfaces should display enantiospecific properties [McFadden, C. F.; Cremer, P. S.; Gellman, A. J. Langmuir 1996, 12, 2483]. The results presented here provide the first theoretical predictions of this phenomenon by measuring enantiomeric shifts in the binding energies of chiral hydrocarbons on chiral Pt surfaces. Multiple examples of enantiomeric shifts that should be readily detectable using temperature-programmed desorption experiments are identified. The role of adsorbate size and surface structure on the magnitude of enantiomeric shifts in binding energies is discussed.