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Analysis of STM images with pure and CO-functionalized tips: A first-principles and experimental study
Linnéuniversitetet, Fakulteten för teknik (FTK), Institutionen för fysik och elektroteknik (IFE).ORCID-id: 0000-0003-2659-4161
Kanazawa Univ, Japan ; Univ Regensburg, Germany.
Univ Regensburg, Germany.
Univ Regensburg, Germany.
Vise andre og tillknytning
2017 (engelsk)Inngår i: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 96, nr 8, artikkel-id 085415Artikkel i tidsskrift (Fagfellevurdert) 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.

sted, utgiver, år, opplag, sider
American Physical Society, 2017. Vol. 96, nr 8, artikkel-id 085415
HSV kategori
Forskningsprogram
Naturvetenskap, Fysik
Identifikatorer
URN: urn:nbn:se:lnu:diva-67497DOI: 10.1103/PhysRevB.96.085415ISI: 000407266100004Scopus ID: 2-s2.0-85029477135OAI: oai:DiVA.org:lnu-67497DiVA, id: diva2:1136933
Tilgjengelig fra: 2017-08-29 Laget: 2017-08-29 Sist oppdatert: 2019-08-29bibliografisk kontrollert

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