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    题名: A nano Ag-5 cluster tip probing the vertical transfer of CO(ads) adsorbed on Ag(110) with simulated inelastic electron tunneling spectroscopy
    作者: Lu, Shao-Yu;Lin, Jyh-Shing
    日期: 2015-06-21
    上传时间: 2016-01-06 10:09:39 (UTC+8)
    出版者: RSC
    摘要: A nano Ag5 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-δLDOS). It is found that tunneling conductance generated based on the trajectories of LDOS is significantly increased as a nano Ag5 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.
    關聯: RSC Advance 5, pp.64682-64688
    DOI: 10.1039/c5ra06728f
    显示于类别:[化學學系暨研究所] 期刊論文

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