Related papers: Multi-Orbital Charge Transfer into Nonplanar Cyclo…
Single metallocene molecules act as sensitive spin detectors when decorating the probe of a scanning tunneling microscope (STM). However, the impact of the atomic-scale electrode details on the molecular spin state has remained elusive to…
We investigate electron transport through azulene molecule with four distinct electrode contact geometries using the non-equilibrium Green's function formalism within the tight-binding Hamiltonian. Employing the Q-matrix approach, we…
We investigate the adsorption of a single tetracyanoethylene (TCNE) molecule on the silver (001) surface. Adsorption structures, electronic properties, and scanning tunneling microscopy (STM) images are calculated within density-functional…
In scanning tunneling microscopy (STM) experiments of molecules on insulating films, tunneling through molecular resonances implies transiently charging the molecule. The transition back to the charge ground state by tunneling through the…
We present an extension to the iterative Boltzmann inversion method to generate coarse-grained models with three-body intramolecular potentials that can reproduce correlations in structural distribution functions. The coarse-grained…
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…
A first-principles atomic orbital-based electronic structure method is used to investigate the low index surfaces of rutile Titanium Dioxide. The method is relatively cheap in computational terms, making it attractive for the study of oxide…
A microscopic theory of the transport in a scanning tunnelling microscope (STM) set-up is introduced for \pi-conjugated molecules on insulating films, based on the density matrix formalism. A key role is played in the theory by the energy…
Scanning tunneling spectroscopy (STS) allows to image single molecules decoupled from the supporting substrate. The obtained images are routinely interpreted as the square moduli of molecular orbitals, dressed by the mean-field…
Triangulenes are open-shell triangular graphene flakes with total spin increasing with their size. In the last years, on-surface-synthesis strategies have permitted fabricating and engineering triangulenes of various sizes and structures…
Well-ordered stepped semiconductor surfaces attract intense attention owing to the regular arrangements of their atomic steps that makes them perfect templates for the growth of one- dimensional systems, e.g. nanowires. Here, we report on…
We extend the orbital-dependent electron tunneling model implemented within the three-dimensional (3D) Wentzel-Kramers-Brillouin (WKB) atom-superposition approach for simulating scanning tunneling microscopy (STM) by including arbitrary tip…
We are concerned with improving the diagnostic potential of the K lines and edges of elements with low cosmic abundances that are observed in the X-ray spectra of supernova remnants, galaxy clusters and accreting black holes and neutron…
Characterization of the structural and electron transport properties of single chiral molecules provides critical insights into the interplay between their electronic structure and electrochemical environments, providing broader…
A simple, reliable method for preparation of bulk Cr tips for Scanning Tunneling Microscopy (STM) is proposed and its potentialities in performing high-quality and high-resolution STM and Spin Polarized-STM (SP-STM) are investigated. Cr…
Charge transfer between metal nanoparticles and the supported TiO2 surface is primarily important for catalytic applications as it greatly affects the catalytic activity and the thermal stability of the deposited nanoparticles on the…
Modern instrumentation in radioastronomy constitutes a valuable tool for studying the Universe: ALMA has reached unprecedented sensitivities and spatial resolution, while Herschel/HIFI has opened a new window for probing molecular warm gas…
Investigation of transport properties is fundamental for characterizing electronic properties and phase transitions. However, most of the transport measurements on conductive layers have been performed at macroscopic scales, and thus the…
A Scanning Tunneling Microscope (STM) is one of the most important scanning probe tools available to study and manipulate matter at the nanoscale. In a STM, a tip is scanned on top of a surface with a separation of a few \AA. Often, the…
Predicting the electrical properties of organic molecular crystals (OMCs) is challenging due to their complex crystal structures and electron-phonon (e-ph) interactions. Charge transport in OMCs is conventionally categorized into two…