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Theoretical modeling of scanning tunneling microscopy
Linnaeus University, Faculty of Technology, Department of Physics and Electrical Engineering. (Condensed Matter Physics)ORCID iD: 0000-0003-2659-4161
2017 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

The main body of this thesis describes how to calculate scanning tunneling microscopy (STM) images from first-principles methods. The theory is based on localized orbital density functional theory (DFT), whose limitations for large-vacuum STM models are resolved by propagating localized-basis wave functions close to the surface into the vacuum region in real space. A finite difference approximation is used to define the vacuum Hamiltonian, from which accurate vacuum wave functions are calculated using equations based on standard single-particle Green’s function techniques, and ultimately used to compute the conductance. By averaging over the lateral reciprocal space, the theory is compared to a series of high-quality experiments in the low- bias limit, concerning copper surfaces with adsorbed carbon monoxide (CO) species and adsorbate atoms, scanned by pure and CO-functionalized copper tips. The theory compares well to the experiments, and allows for further insights into the elastic tunneling regime.

A second significant project in this thesis concerns first-principles calculations of a simple chemical reaction of a hydroxyl (oxygen-deuterium) monomer adsorbed on a copper surface. The reaction mechanism is provided by tunneling electrons that, via a finite electron-vibration coupling, trigger the deuterium atom to flip between two nearly identical configurational states along a frustrated rotational motion. The theory suggests that the reaction primarily occurs via nuclear tunneling for the deuterium atom through the estimated reaction barrier, and that over-barrier ladder climbing processes are unlikely. 

Place, publisher, year, edition, pages
Växjö: Linnaeus University Press, 2017. , p. 133
Series
Linnaeus University Dissertations ; 300/2017
Keyword [en]
Scanning tunneling microscopy, Computational models, Quantum tunneling, Green's functions, Density functional theory
National Category
Condensed Matter Physics
Research subject
Physics, Condensed Matter Physics
Identifiers
URN: urn:nbn:se:lnu:diva-69012ISBN: 978-91-88357-96-0 (print)OAI: oai:DiVA.org:lnu-69012DiVA, id: diva2:1160381
Public defence
2017-12-20, C1202 (Newton), Vejdes plats 5, Växjö, 10:15 (English)
Opponent
Supervisors
Available from: 2017-11-28 Created: 2017-11-27 Last updated: 2017-11-28Bibliographically approved

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