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

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

2011-03-22

arxiv.org/abs/1103.4302v1

Phys. Rev. B 83, 155417 (2011)

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

11 pages, 6 figures

Scientific paper

10.1103/PhysRevB.83.155417

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.

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