Theoretical Interpretation of the IR Spectrum of Propyne on Cu(111)
Theoretical Interpretation of the IR Spectrum of Propyne on Cu(111)
复制标题
丙炔在 Cu(111) 上的红外光谱的理论解释
DOI：
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发表时间：
2004
期刊：
影响因子：
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通讯作者：
A. Clotet
中科院分区：
文献类型：
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作者：
A. Valcárcel;J. Ricart;F. Illas;A. Clotet
采用第一性原理密度泛函周期板方法研究了丙炔在Cu（111）表面吸附的红外光谱。反射吸收红外光谱的实验数据与本文的结果之间的协议几乎是定量的。这使得出现在1361 cm-1的谱带的归属明确，从而解决了现有文献中的一些争议。这条带以前被分配到C1 C2伸缩或CH 3对称变形模式，而目前的工作表明，事实上，它涉及到两个相应的群频率之间的强耦合。这是一个重要的结果，因为它表明，在多原子吸附分子的红外波段正确分配，不同的基团频率之间的耦合必须考虑在内。
The IR spectrum of propyne adsorbed on Cu(111) has been analyzed using first-principles density functional periodic slab calculations. The agreement between experimental reflection absorption infrared spectra data and the present results is almost quantitative. This permits an unambiguous assignment for the band appearing at 1361 cm-1, thus solving some controversy in the existing literature. This band was previously assigned either to the C1C2 stretching or to CH3 symmetric deformation modes whereas the present work shows that, as a matter of fact, it involves a strong coupling between the two corresponding group frequencies. This is an important result because it shows that, to properly assign IR bands in polyatomic adsorbed molecules, the coupling between different group frequencies has to be taken into account.