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Analysis of STM images with pure and CO-functionalized tips: A first-principles and experimental study
Linnaeus University, Faculty of Technology, Department of Physics and Electrical Engineering.ORCID iD: 0000-0003-2659-4161
Kanazawa Univ, Japan ; Univ Regensburg, Germany.
Univ Regensburg, Germany.
Univ Regensburg, Germany.
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2017 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 96, no 8, 085415Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
American Physical Society, 2017. Vol. 96, no 8, 085415
National Category
Physical Sciences
Research subject
Natural Science, Physics
Identifiers
URN: urn:nbn:se:lnu:diva-67497DOI: 10.1103/PhysRevB.96.085415ISI: 000407266100004OAI: oai:DiVA.org:lnu-67497DiVA: diva2:1136933
Available from: 2017-08-29 Created: 2017-08-29 Last updated: 2017-08-29Bibliographically approved

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