论文标题
NaCl上的CO吸附物的势能景观（100）以及振动激发CO的异构化的影响
Potential Energy Landscape of CO Adsorbates on NaCl(100) and Implications in Isomerization of Vibrationally Excited CO
论文作者
论文摘要
据报道，基于第一原理计算，在刚性NaCl（100）表面上的两个覆盖率上报告了几个全维势能表面（PESS）。这些佩斯揭示了一种相当平坦的能量景观，用于在NaCl上进行振动无振动CO的物理吸附（100），这是通过在较小的能量范围内的各种C向下吸附模式证明的。尽管存在定量差异，但与可用实验结果的一致性是令人满意的。这些佩斯用于探索C向下和较高能量O下构型之间的异构化途径，这揭示了显着的异构化屏障。然而，由于CO振动是激发的，因此两个异构体变化的能量顺序有助于解释实验性观察到的振动激发CO吸附物的翻转。
Several full-dimensional potential energy surfaces (PESs) are reported for vibrating CO adsorbates at two coverages on a rigid NaCl(100) surface based on first principles calculations. These PESs reveal a rather flat energy landscape for physisorption of vibrationless CO on NaCl(100), evidenced by various C-down adsorption patterns within a small energy range. Agreement with available experimental results is satisfactory, although quantitative differences exist. These PESs are used to explore isomerization pathways between the C-down and higher energy O-down configurations, which reveal a significant isomerization barrier. As CO vibration is excited, however, the energy order of the two isomer changes, which helps to explain the experimental observed flipping of vibrationally excited CO adsorbates.
