606 citations · 2.6k across the 20 of their papers we have counts for
21 papers · 1 filter
STM contrast of a CO dimer on a Cu(1 1 1) surface: a wave-function analysis
Alexander Gustafsson, Magnus Paulsson
We present a method used to intuitively interpret the STM contrast by investigating individual wave functions originating from the substrate and tip side. We use localized basis or…
Analysis of STM images with pure and CO-functionalized tips: A first-principles and experimental study
Alexander Gustafsson, Norio Okabayashi, Angelo Peronio +2
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 f…
Scanning tunneling microscopy current from localized basis orbital density functional theory
Alexander Gustafsson, Magnus Paulsson
We present a method capable of calculating elastic scanning tunneling microscopy (STM) currents from localized atomic orbital density functional theory (DFT). To overcome the poor…
Influence of atomic tip structure on the intensity of inelastic tunneling spectroscopy data analyzed by combined scanning tunneling spectroscopy, force microscopy and density functional theory
Norio Okabayashi, Alexander Gustafsson, Angelo Peronio +3
Achieving a high intensity in inelastic scanning tunneling spectroscopy (IETS) is important for precise measurements. The intensity of the IETS signal can vary up to a factor three…
Theory of vibrationally assisted tunneling for hydroxyl monomer flipping on Cu(110)
Alexander Gustafsson, Hiromu Ueba, Magnus Paulsson
To describe vibrationally mediated configuration changes of adsorbates on surfaces we have developed a new theory to calculate both reaction rates and pathways. The method uses the…
Isotope effect in acetylene CH and CD rotations on Cu(001)
Yulia E. Shchadilova, Sergei G. Tikhodeev, Magnus Paulsson +1
A comprehensive analysis of the elementary processes behind the scanning tunneling microscope controlled rotation of CH and CD, isotopologues of a single acetylene…
Rotation of a single acetylene molecule on Cu(001) by tunneling electrons in STM
Yulia E. Shchadilova, Sergei G. Tikhodeev, Magnus Paulsson +1
We study the elementary processes behind one of the pioneering works on STM controlled reactions of single molecules [Stipe et al., Phys. Rev. Lett. 81, 1263 (1998)]. Using the Kel…
Vibrationally induced flip motion of a hydroxyl dimer on Cu(110)
Yasuhiro Ootsuka, Thomas Frederiksen, Hiromu Ueba +1
Recent low-temperature scanning-tunneling microscopy experiments [T. Kumagai et al., Phys. Rev. B 79, 035423 (2009)] observed the vibrationally induced flip motion of a hydroxyl di…
Inelastic Scattering in Metal-H2-Metal Junctions
I. S. Kristensen, M. Paulsson, K. S. Thygesen +1
We present first-principles calculations of the dI/dV characteristics of an H2 molecule sandwiched between Au and Pt electrodes in the presence of electron-phonon interactions. The…
Theory of Tunneling Spectroscopy in a Mn Single-Electron Transistor by Density-Functional Theory Methods
L. Michalak, C. M. Canali, M. R. Pederson +2
We consider tunneling transport through a Mn molecular magnet using spin density functional theory. A tractable methodology for constructing many-body wavefunctions from Koh…
Unified description of inelastic propensity rules for electron transport through nanoscale junctions
Magnus Paulsson, Thomas Frederiksen, Hiromu Ueba +2
We present a method to analyze the results of first-principles based calculations of electronic currents including inelastic electron-phonon effects. This method allows us to deter…
From tunneling to contact: Inelastic signals in an atomic gold junction
Thomas Frederiksen, Nicolas Lorente, Magnus Paulsson +1
The evolution of electron conductance in the presence of inelastic effects is studied as an atomic gold contact is formed evolving from a low-conductance regime (tunneling) to a hi…
Transmission eigenchannels from non-equilibrium Green's functions
Magnus Paulsson, Mads Brandbyge
The concept of transmission eigenchannels is described in a tight-binding nonequilibrium Green's function (NEGF) framework. A simple procedure for calculating the eigenchannels is…
Inelastic transport theory from first-principles: methodology and applications for nanoscale devices
Thomas Frederiksen, Magnus Paulsson, Mads Brandbyge +1
We describe a first-principles method for calculating electronic structure, vibrational modes and frequencies, electron-phonon couplings, and inelastic electron transport propertie…
Inelastic fingerprints of hydrogen contamination in atomic gold wire systems
Thomas Frederiksen, Magnus Paulsson, Mads Brandbyge
We present series of first-principles calculations for both pure and hydrogen contaminated gold wire systems in order to investigate how such impurities can be detected. We show ho…
Modeling inelastic phonon scattering in atomic- and molecular-wire junctions
Magnus Paulsson, Thomas Frederiksen, Mads Brandbyge
Computationally inexpensive approximations describing electron-phonon scattering in molecular-scale conductors are derived from the non-equilibrium Green's function method. The acc…
Electrostatic potential profiles of molecular conductors
Gengchiau Liang, Avik Ghosh, Magnus Paulsson +1
The electrostatic potential across a short ballistic molecular conductor depends sensitively on the geometry of its environment, and can affect its conduction significantly by infl…
High-Field, Quasi-Ballistic Transport in Short Carbon Nanotubes
Ali Javey, Jing Guo, Magnus Paulsson +4
Single walled carbon nanotubes with Pd ohmic contacts and lengths ranging from several microns down to 10 nm are investigated by electron transport experiments and theory. The mean…
Thermoelectric effect in molecular electronics
M. Paulsson, S. Datta
We provide a theoretical estimate of the thermoelectric current and voltage over a Phenyldithiol molecule. We also show that the thermoelectric voltage is (1) easy to analyze, (2)…
Resistance of a Molecule
Magnus Paulsson, Ferdows Zahid, Supriyo Datta
In recent years, several experimental groups have reported measurements of the current-voltage (I-V) characteristics of individual or small numbers of molecules. Our purpose in thi…
Current-voltage Characteristics of Molecular Conductors: Two versus Three Terminal
Prashant Damle, Titash Rakshit, Magnus Paulsson +1
This paper addresses the question of whether a ``rigid molecule'' (one which does not deform in an external field) used as the conducting channel in a standard three-terminal MOSFE…