Journal
PHYSICAL REVIEW B
Volume 96, Issue 8, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.96.085415
Keywords
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Funding
- Swedish Research Council [621-2010-3762]
- Deutsche Forschungsgemeinschaft [SFB 689]
- JSPS KAKENHI [JP16K04959]
- Grants-in-Aid for Scientific Research [16K04959] Funding Source: KAKEN
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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.
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