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Simulation of inelastic electronic tunneling spectra of adsorbates from first principles.

We present first-principles simulations for inelastic electron tunneling spectra of molecules adsorbed on metal surface as measured in scanning tunneling microscopy experiments. Both elastic and inelastic tunneling processes are modeled in terms of Tersoff-Hamann approximation with a full vibration analysis at density functional theory levels. The calculated spectra of carbon oxide and acetylene molecules adsorbed on Cu(100) surface have well reproduced their experimental counterparts. The inelastic electron tunneling images of the observable vibration modes have been provided. The performance of gradient-corrected density functional is compared with that of local density functional.