Simulation of inelastic electron tunneling spectroscopy of single molecules with functionalized tips

Abstract

The role of the tip in inelastic electron tunneling spectroscopy (IETS) performed with scanning tunneling microscopes (STM) is theoretically addressed via first-principles simulations of vibrational spectra of single carbon monoxide (CO) molecules adsorbed on Cu(111). We show how chemically functionalized STM tips modify the IETS intensity corresponding to adsorbate modes on the sample side. The underlying propensity rules are explained using symmetry considerations for both the vibrational modes and the molecular orbitals of the tip and sample. This suggests that single-molecule IETS can be optimized by selecting the appropriate tip orbital symmetry.

11 pages, 6 figures

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Cited by in corpus (10)

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• Influence of atomic tip structure on the intensity of inelastic tunneling spectroscopy data analyzed by combined scanning tunneling spectroscopy, force microscopy and density functional theory
• Orbital dependent electron tunneling within the atom superposition approach: Theory and application to W(110)
• Scanning tunneling microscopy current from localized basis orbital density functional theory
• Multi-scale approach to first-principles electron transport beyond 100 nm
• Removing all periodic boundary conditions: Efficient non-equilibrium Green function calculations
• Functionality in single-molecule devices: Model calculations and applications of the inelastic electron tunneling signal in molecular junctions
• Correlation of Vibrational Excitations and Electronic Structure\\ with Submolecular Resolution
• Scanning tunneling microscopy using CO-terminated probes with tilted and straight geometries