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Theoretical modeling of scanning tunneling microscopy
Linnéuniversitetet, Fakulteten för teknik (FTK), Institutionen för fysik och elektroteknik (IFE). (Condensed Matter Physics)ORCID-id: 0000-0003-2659-4161
2017 (Engelska)Doktorsavhandling, sammanläggning (Övrigt vetenskapligt)
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. 

Ort, förlag, år, upplaga, sidor
Växjö: Linnaeus University Press, 2017. , s. 133
Serie
Linnaeus University Dissertations ; 300
Nyckelord [en]
Scanning tunneling microscopy, Computational models, Quantum tunneling, Green's functions, Density functional theory
Nationell ämneskategori
Den kondenserade materiens fysik
Forskningsämne
Fysik, Kondenserade materians fysik
Identifikatorer
URN: urn:nbn:se:lnu:diva-69012Libris ID: 21989168ISBN: 9789188357960 (tryckt)OAI: oai:DiVA.org:lnu-69012DiVA, id: diva2:1160381
Disputation
2017-12-20, C1202 (Newton), Vejdes plats 5, Växjö, 10:15 (Engelska)
Opponent
Handledare
Tillgänglig från: 2017-11-28 Skapad: 2017-11-27 Senast uppdaterad: 2024-02-15Bibliografiskt granskad

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Doctoral Thesis (Comprehensive Summary)(8497 kB)3534 nedladdningar
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Gustafsson, Alexander

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