Analysis of STM images with pure and CO-functionalized tips: A first-principles and experimental study

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...

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Bibliographic Details
Published in:arXiv.org 2018-09
Main Authors: Gustafsson, Alexander, Okabayashi, Norio, Peronio, Angelo, Giessibl, Franz J, Paulsson, Magnus
Format: Article
Language:English
Subjects:
Adatoms
Atomic force microscopy
Atomic structure
Computation
Copper
Density functional theory
First principles
Functionals
Mathematical analysis
Microscopy
Scanning tunneling microscopy
Wave functions
Wave propagation
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Description
Summary: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.
ISSN:2331-8422
DOI:10.48550/arxiv.1703.07883