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首页> 外文期刊>RSC Advances >A nano Ag-5 cluster tip probing the vertical transfer of CO(ads) adsorbed on Ag(110) with simulated inelastic electron tunneling spectroscopy
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A nano Ag-5 cluster tip probing the vertical transfer of CO(ads) adsorbed on Ag(110) with simulated inelastic electron tunneling spectroscopy

机译：纳米Ag-5团簇尖端，利用模拟非弹性电子隧穿光谱技术探测吸附在Ag（110）上的CO（ads）的垂直转移

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摘要

A nano Ag-5 cluster tip probing the vertical transfer of CO(ads) adsorbed on a Ag(110) surface has been investigated with simulated inelastic electron tunneling spectroscopy (IETS) generated by combining DFT-based molecular dynamic simulations with a Fourier transform of auto-correlation function of the derivative of local density of states (FT-ACF-delta LDOS). It is found that tunneling conductance generated based on the trajectories of LDOS is significantly increased as a nano Ag-5 cluster tip is introduced and their vibrational amplitudes of low-frequency modes are enhanced in IETS. In addition, the IETS shows the doublet feature in the regions of low-frequency mode, i.e. frustrated-rotation, and high-frequency mode, i.e. C-O stretching, respectively, due to the change of geometry of CO(ads) leading to the transfer of CO(ads) adsorbed on the Ag(110) surface to a nano Ag5 cluster tip. Furthermore, an anharmonic coupling between frustrated-rotation and C-O stretching mode is investigated by using time-resolved IETS analysis. Finally, the key issue regarding the activation of low-frequency modes by a nano Ag5 cluster tip to cause the transfer of CO(ads) adsorbed on Ag(110) surface is addressed.
机译：通过结合基于DFT的分子动力学模拟和傅里叶变换生成的模拟非弹性电子隧道光谱（IETS），研究了探测吸附在Ag（110）表面上的CO（ads）垂直转移的纳米Ag-5团簇尖端。局部状态密度导数的自相关函数（FT-ACF-delta LDOS）。研究发现，随着纳米Ag-5团簇尖端的引入，基于LDOS轨迹产生的隧穿电导显着增加，并且在IETS中增强了低频模式的振动幅度。另外，由于CO（ads）的几何形状变化导致转移，IETS分别在低频模式（即受阻旋转）和高频模式（即CO拉伸）的区域中表现出双重特征。吸附在Ag（110）表面的CO（ads）到纳米Ag5团簇尖端。此外，使用时间分辨的IETS分析研究了失调旋转与C-O拉伸模式之间的非谐耦合。最后，解决了有关由纳米Ag5团簇尖端激活低频模式以引起吸附在Ag（110）表面的CO（ads）转移的关键问题。

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