Related papers: Simulating STM transport in alkanes from first pri…
High-resolution tunneling electron spin transport properties (longitudinal spin current (LSC) and spin transfer torque (STT) maps) of topologically distinct real-space magnetic skyrmionic textures are reported by employing a 3D-WKB combined…
The physical properties of ultrathin NaCl overlayers on the stepped Cu(311) surface have been characterized using scanning tunneling microscopy (STM) and spectroscopy, and density functional calculations. Simulations of STM images and…
We report on the synthesis, STM imaging and theoretical studies of the structure, electronic structure and transport properties of linear chains of styrene and methyl-styrene molecules and their heterojunctions on hydrogen-terminated…
Scanning Tunneling Microscopy (STM) is a powerful technique that utilizes quantum tunneling to visualize atomic surfaces with high precision. This study presents detailed topographic maps and evaluates the local density of states (LDOS) for…
Single molecule scanning tunneling spectroscopy (STS), with dephasing due to elastic and inelastic scattering, is of some current interest. Motivated by this, we report an extended Huckel theory (EHT) based mean-field Non-equilibrium…
Single atom/molecule manipulation with a scanning-tunneling-microscope (STM) tip is an innovative experimental technique of nanoscience. Using STM-tip as an engineering or analytical tool, artificial atomic-scale structures can be…
We introduce an orbital dependent electron tunneling model and implement it within the atom superposition approach for simulating scanning tunneling microscopy (STM) and spectroscopy (STS). Applying our method, we analyze the convergence…
We explore theoretically the electroluminescence of single molecules. We adopt a local-electrode framework that is appropriate for scanning tunneling microscopy (STM) experiments where electroluminescence originates from individual…
Recent advances in scanning probe techniques rely on the chemical functionalization of the probe-tip termination by a single molecule. The success of this approach opens the tantalizing prospect of introducing spin sensitivity through the…
The role of the tip in inelastic electron tunneling spectroscopy (IETS) performed with scanning tunneling microscopes (STM) is theoretically addressed via first-principles simulations of vibrational spectra of single carbon monoxide (CO)…
We present the first in a series of microscopic studies of electrical transport through individual molecules with metallic contacts. We view the molecules as ``heterostructures'' composed of chemically well-defined atomic groups, and…
Understanding phononic heat transport processes in molecular junctions is a central issue in the developing field of nanoscale heat conduction and manipulation. Here we present a Stochastic Nonequlibrium Molecular Dynamics simulation…
Terahertz (THz) field pulses can now be applied in Scanning Tunnelling Microscopy (THz-STM) junction experiments to study time resolved dynamics. The relatively slow pulse compared to the typical electronic time-scale calls for…
Electron transfer processes at molecule-semiconductor interfaces involve a complex mixture of thermionic, tunneling and hopping events. Traditionally these processes have been modeled in a piece-meal fashion, relying on phenomenological…
Density functional theory calculations of electronic transport based on local exchange and correlation functionals contain self-interaction errors. These originate from the interaction of an electron with the potential generated by itself…
We explore theoretically the scanning tunneling microscopy of single molecules on substrates using a framework of two local probes. This framework is appropriate for studying electron flow in tip/molecule/substrate systems where a thin…
Scanning tunneling microscopy (STM) can be used to detect inelastic spin transitions in magnetic nano-structures comprising only a handful of atoms. Here we demonstrate that STM can uniquely identify the electrostatic spin crossover effect,…
We examine theoretically the signatures of magnetic adatoms in graphene probed by scanning tunneling spectroscopy (STS). When the adatom hybridizes equally with the two graphene sublattices, the broadening of the local adatom level is…
We propose a mechanism to use scanning tunneling microscopy (STM) for direct measurements of the two-electron singlet-triplet exchange splitting $J$ in diatomic molecular systems, unsing the coupling between the molecule and the substrate…
We report on the first principles determination of the conductance properties of Buckminster fullerene adsorbed on a gold surface, comparing them with recent Scanning Tunneling Microscopy/Spectroscopy (STM/S) experiments [J.Chem.Phys.116,…