表面吸附振动的红外光谱和非谐团簇计算研究：CO 在 Cu(100)上。

Surface adsorbate vibrations explored by infrared spectroscopy and DFT cluster calculations at the anharmonic level: CO on Cu(100).

机构信息

Chemical Physics, Department of Chemistry, PO Box 124 and MAX-lab, PO Box 118, Lund University, S-22100 Lund, Sweden.

出版信息

Phys Chem Chem Phys. 2010 Nov 14;12(42):14162-8. doi: 10.1039/c0cp00228c. Epub 2010 Sep 28.

PMID:20877837

Abstract

The vibrational properties of the CO/Cu(100) surface adsorbate system have been explored by infrared spectroscopy and DFT cluster calculations. We show that all four fundamental, FT(x,y), FR(x,y), FT(z) and ν(C-O), vibrational modes are very well reproduced with respect to experiments by the present calculations and they are at the highest level reported to date. Our work demonstrates that it is essential to include both anharmonicity and cluster relaxation when modeling the CO/Cu(100) system. The absence and presence of binary modes: 2 ×ν(C-O) and FT(z) + ν(C-O) in our experimental data are discussed as well.

摘要

通过红外光谱和 DFT 团簇计算研究了 CO/Cu(100)表面吸附物体系的振动特性。我们表明，通过目前的计算，所有四个基本的 FT(x,y)、FR(x,y)、FT(z) 和 ν(C-O)振动模式都能很好地再现实验结果，这是迄今为止报道的最高水平。我们的工作表明，在对 CO/Cu(100)体系进行建模时，必须同时考虑非谐性和团簇弛豫。我们还讨论了实验数据中二元模式：2 ×ν(C-O)和 FT(z) + ν(C-O)的存在和不存在的问题。