Quantitative Understanding of van der Waals Interactions by Analyzing the Adsorption Structure and Low-Frequency Vibrational Modes of Single Benzene Molecules on Silver

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• 作者：Dingwang Yuan ; Zhumin Han ; Gregory Czap ; Chi-lun Chiang ; Chen Xu ; W. Ho ; Ruqian Wu
• 刊名：The Journal of Physical Chemistry Letters
• 出版年：2016
• 出版时间：June 16, 2016
• 年：2016
• 卷：7
• 期：12
• 页码：2228-2233
• 全文大小：377K
• 年卷期：0
• ISSN：1948-7185

文摘

The combination of a sub-Kelvin scanning tunneling microscope and density functional calculations incorporating van der Waals (vdW) corrections has been used successfully to probe the adsorption structure and low-frequency vibrational modes of single benzene molecules on Ag(110). The inclusion of optimized vdW functionals and improved C₆-based vdW dispersion schemes in density functional theory is crucial for obtaining the correct adsorption structure and low-energy vibrational modes. These results demonstrate the emerging capability to quantitatively probe the van der Waals interactions between a physisorbed molecule and an inert substrate.