Analysis of STM images with pure and CO-functionalized tips: A first-principles and experimental study
| Autor: | Gustafsson, Alexander, Okabayashi, Norio, Peronio, Angelo, Giessibl, Franz J., Paulsson, Magnus |
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| Rok vydání: | 2017 |
| Předmět: | |
| Zdroj: | Phys. Rev. B 96, 085415 (2017) |
| Druh dokumentu: | Working Paper |
| DOI: | 10.1103/PhysRevB.96.085415 |
| Popis: | We describe a first principles method to calculate scanning tunneling microscopy (STM) images, and compare the results to well-characterized experiments combining STM with atomic force microscopy (AFM). The theory is based on density functional theory (DFT) with a localized basis set, where the wave functions in the vacuum gap are computed by propagating the localized-basis wave functions into the gap using a real-space grid. Constant-height STM images are computed using Bardeen's approximation method, including averaging over the reciprocal space. We consider copper adatoms and single CO molecules adsorbed on Cu(111), scanned with a single-atom copper tip with and without CO functionalization. The calculated images agree with state-of-the-art experiments, where the atomic structure of the tip apex is determined by AFM. The comparison further allows for detailed interpretation of the STM images. Comment: 10 pages, 9 figures |
| Databáze: | arXiv |
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