Related papers: Relating Energy Level Alignment and Amine-Linked S…
We report results on ab initio calculations of excited states of the fullerene molecule by using configuration interaction (CI) approach with singly excited determinants (SCI). We have used both the experimental geometry and the one…
The role of electron-electron interaction in transport properties of open quantum dots is studied. The self-consistent full quantum mechanical magnetotransport calculations within the Hartree, Density Functional Theory and Thomas-Fermi…
The interface between the tetrathiafulvalene / tetracyanoquinodimethane (TTFTCNQ) organic blend and the Au(111) metal surface is analyzed by Density Functional Theory calculations, including the effect of the charging energies on the…
We demonstrate the application of orbital k-space tomography for the analysis of the bonding occurring at metal-organic interfaces. Using angle-resolved photoelectron spectroscopy (ARPES), we probe the spatial structure of the highest…
We investigate electron transport through single conjugated molecules - including benzenedithiol, oligo-phenylene-ethynylenes of different lengths, and a ferrocene-containing molecule sandwiched between two gold electrodes with different…
Calculations of the conductance of a carbon nanotube (CNT)-molecule-CNT structure are in agreement with experimental measurements [1]. The features in the transmission correspond directly to the features of the isolated molecular orbitals.…
The equation of motion method (EOM) is one of the approximations to calculate transport coefficients of interacting electron systems. The method is known to be useful to examine high-temperature properties. However, sometimes a naive…
We report on the single-molecule electronic and thermoelectric properties of strategically chosen anthracene-based molecules with anchor groups capable of binding to noble metal substrates, such as gold and platinum. Specifically, we study…
For adjusting the charging state of a molecular metal complex in the context of a density functional theory description of coherent electron transport through single molecule junctions, we correct for self interaction effects by fixing the…
High energy resolution photoelectron spectroscopy of conduction electrons in the vicinity of the Fermi-edge in Al and Au at the excitation energy of 880 and 7940 eV was carried out using synchrotron radiation. For the excitation energy of…
Combining density functional theory calculations for molecular electronic structure with a Green function method for electron transport, we calculate from first principles the molecular conductance of benzene connected to two Au leads…
Using first-principles calculations based on density functional theory combined with the non-equilibrium Green's function approach, the transport behaviors of a single-molecule junction formed by benzenedithiol connected to gold electrodes…
The simplicity of single-molecule junctions based on direct bonding of a small molecule between two metallic electrodes make them an ideal system for the study of fundamental questions related to molecular electronics. Here we study the…
We highlight a new metal-molecule charge transfer process by tuning the Fermi energy of plasmonic silver nanoparticles (AgNPs) in-situ. The strong adsorption of halide ions upshifts the Fermi level of AgNPs by up to ~0.3 eV in the order:…
We have studied the electronic structure of Mo rich Mo$_{1-x}$Re$_x$ alloys (0$\leq$ x $\leq$0.4) using valence band photoemission spectroscopy in the photon energy range 23-70 eV and density of states calculations. Comparison of the…
We report the synthesis and characterization of molecular rectifying diodes on silicon using sequential grafting of self-assembled monolayers of alkyl chains bearing a pi group at their outer end (Si/sigma-pi/metal junctions). We…
Photon statistics is a powerful tool for characterizing the emission dynamics of nanoscopic systems and their photophysics. Recent advances that combine correlation spectroscopy with scanning tunneling microscopy-induced luminescence (STML)…
We study charge and energy transfer in two-site molecular electronic junctions in which electron transport is assisted by a vibrational mode. To understand the role of mode harmonicity/anharmonicity on transport behavior, we consider two…
We present a theoretical study of the conductance and thermopower of single-molecule junctions based on C60 and C60-terminated molecules. We first analyze the transport properties of gold-C60-gold junctions and show that these junctions can…
We present a consistent theory of energy balance and conversion in a single-molecule junction with strong interactions between electrons on the molecular linker (dot) and phonons in the nuclear environment where the Marcus-type electron…