Gustafsson, Alexander and Okabayashi, Norio and Peronio, Angelo and Giessibl, Franz J. and Paulsson, Magnus (2017) Analysis of STM images with pure and CO-functionalized tips: A first-principles and experimental study. PHYSICAL REVIEW B, 96 (8): 085415. ISSN 2469-9950, 2469-9969
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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 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.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | SCANNING TUNNELING MICROSCOPE; ATOMIC-FORCE MICROSCOPY; EFFICIENT METHOD; WORK FUNCTION; SIMULATION; SURFACE; RESOLUTION; ELEMENTS; |
| Subjects: | 500 Science > 530 Physics |
| Divisions: | Physics > Institute of Experimental and Applied Physics > Chair Professor Giessibl > Group Franz J. Giessibl |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 14 Dec 2018 13:16 |
| Last Modified: | 28 Feb 2019 09:21 |
| URI: | https://pred.uni-regensburg.de/id/eprint/1392 |
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