Quantitative Understanding of van der Waals Interactions by Analyzing the Adsorption Structure and Low-Frequency
Dingwang Yuan1,2, Zhumin Han2, Gregory Czap2
1Center for High Resolution Electron Microscopy, College of Materials Science and Engineering, Hunan University , Changsha 410082, China.
Abstract:
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.
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