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Quantitative Understanding of van der Waals Interactions by Analyzing the Adsorption Structure and Low-Frequency Vibrational Modes of Single Benzene Molecules on Silver
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2016-05-31 00:00:00 , DOI: 10.1021/acs.jpclett.6b00894 Dingwang Yuan 1, 2 , Zhumin Han 2 , Gregory Czap 2 , Chi-lun Chiang 2 , Chen Xu 2 , W. Ho 2, 3 , Ruqian Wu 2
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2016-05-31 00:00:00 , DOI: 10.1021/acs.jpclett.6b00894 Dingwang Yuan 1, 2 , Zhumin Han 2 , Gregory Czap 2 , Chi-lun Chiang 2 , Chen Xu 2 , W. Ho 2, 3 , Ruqian Wu 2
Affiliation
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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.
中文翻译：
通过分析单苯分子在银上的吸附结构和低频振动模式来定量了解范德华相互作用
亚开尔文扫描隧道显微镜与结合范德华力（vdW）校正的密度泛函计算相结合已成功用于探测单个苯分子在Ag（110）上的吸附结构和低频振动模式。密度泛函理论中包含优化的vdW官能团和改进的基于C 6的vdW分散方案对于获得正确的吸附结构和低能振动模式至关重要。这些结果证明了定量探测物理吸附分子与惰性底物之间范德华相互作用的新兴能力。
更新日期：2016-05-31
中文翻译：
通过分析单苯分子在银上的吸附结构和低频振动模式来定量了解范德华相互作用
亚开尔文扫描隧道显微镜与结合范德华力（vdW）校正的密度泛函计算相结合已成功用于探测单个苯分子在Ag（110）上的吸附结构和低频振动模式。密度泛函理论中包含优化的vdW官能团和改进的基于C 6的vdW分散方案对于获得正确的吸附结构和低能振动模式至关重要。这些结果证明了定量探测物理吸附分子与惰性底物之间范德华相互作用的新兴能力。
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