Related papers: Relating Energy Level Alignment and Amine-Linked S…
The energy level alignment of the two organic materials forming the TTF-TCNQ interface is analyzed by means of a local orbital DFT calculation, including an appropriate correction for the transport energy gaps associated with both…
The electron transport through a three-terminal single-molecular transistor (SMT) is theoretically studied. We find that the differential conductance of the third and weakly coupled terminal versus its voltage matches well with the spectral…
For defining the conductance of single molecule junctions with a redox functionality in an electrochemical cell, two conceptually different electron transport mechanisms, namely coherent tunnelling and vibrationally induced hopping compete…
We investigate the origin of asymmetry in various measured current-voltage (I-V) characteristics of molecules with no inherent spatial asymmetry, with particular focus on a recent break junction measurement. We argue that such asymmetry…
We investigate equilibrium and transport properties of a copper phthalocyanine (CuPc) molecule adsorbed on Au(111) and Ag(111) surfaces. The CuPc molecule has essentially three localized orbitals close to the Fermi energy resulting in…
We have investigated electrical transport through the molecular model systems benzenedithiol, benzenediamine, hexanedithiol and hexanediamine. Conductance histograms under different experimental conditions indicate that measurements using…
We investigate electron transport across a complex oxide heterointerface of La$_{0.67}$Sr$_{0.33}$MnO$_3$ (LSMO) on Nb:SrTiO$_3$ (Nb:STO) at different temperatures. For this, we employ the conventional current-voltage method as well as the…
We have studied the temperature dependence of the photoemission spectra of Pr$_{1-x}$Ca$_x$MnO$_3$ (PCMO) with $x=0.25$, 0.3 and 0.5. For $x=0.3$ and 0.5, we observed a gap in the low-temperature CE-type charge-ordered (CO) phase and a…
We study the dc conductance of organic single-molecule contacts in the presence of external electromagnetic radiation (photoconductance). In agreement with previous predictions, we find that the radiation can lead to large enhancements of…
We analyze the formation and evolution statistics of single molecule junctions bonded to gold electrodes using amine, methyl sulfide and dimethyl phosphine link groups by measuring conductance as a function of junction elongation. For each…
Vibronic effects in resonant electron transport through single-molecule junctions are analyzed. The study is based on generic models for molecular junctions, which include electronic states on the molecular bridge that are vibrationally…
We propose a real-time time-dependent ab__initio approach within a configuration-interaction-singles ansatz to decompose the high-harmonic generation (HHG) signal of molecules in terms of individual molecular-orbital (MO) contributions.…
All density functional calculations of single-molecule transport to date have used continuous exchange-correlation approximations. The lack of derivative discontinuity in such calculations leads to the erroneous prediction of metallic…
The anchoring of the molecule to an electrode is known to be a key factor in single-molecule spintronics experiments. Likewise, a relaxation down to the most stable geometry is a critical step in theoretical simulations of transport through…
We present the results of experiments demonstrating the spectroscopic detection of F\"{o}rster resonance energy transfer from NH$_3$ in the $X\,^1A_1$ ground electronic state to helium atoms in 1s$n$s\,$^3$S$_1$ Rydberg levels, where $n=37$…
We consider a biased molecular junction subjected to external time-dependent electromagnetic field. The field for two typical junction geometries (bowtie antennas and metal nanospheres) is calculated within finite-difference time-domain…
We study the superconducting(SC)-gap anisotropy of the \Gamma-centered hole Fermi surface in optimally doped FeTe_{0.6}Se_{0.4} (T_c = 14.5 K), using laser-excited angle-resolved photoemission spectroscopy (ARPES). We observe sharp…
Besides active, functional molecular building blocks such as diodes or switches, passive components as, e.g., molecular wires, are required to realize molecular-scale electronics. Incorporating metal centers in the molecular backbone…
A detailed computational analysis has been performed, considering copper atomic contacts that are exposed directly to water molecules, hydroxyl groups, and monatomic as well as molecular hydrogen and oxygen species. The optimized physical…
Building upon traditional quantum chemistry calculations, we have implemented an {\em ab-initio} method to study the electrical transport in nanocontacts. We illustrate our technique calculating the conductance of C$_{60}$ molecules…