Related papers: Electrical molecular switch addressed by chemical …
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) insensitive to the detailed coupling to the contacts, (3)…
We explore electron transport properties in molecular wires made of heterocyclic molecules (pyrrole, furan and thiophene) by using the Green's function technique. Parametric calculations are given based on the tight-binding model to…
Using benzene-diamine and benzene-dithiol molecular junctions as benchmarks, we investigate the widespread analysis of the quantum transport conductance $\mathcal{G}(\epsilon)$ in terms of the projected density of states (PDOS) onto…
The angle-dependences of the magnetoresistance of two different isotopic substitutions (deuterated and undeuterated) of the layered organic superconductor \kappa-(ET)2Cu(NCS)2 are presented. The angle dependent magnetoresistance…
The quantum transport via a donor (D)-bridge (B)-acceptor (A) single molecule is studied using density functional theory in conjunction with the Landauer-B\"{u}ttiker formalism. Asymmetric electrical response for opposite biases is observed…
The current work investigates candidate building blocks based on molecular junctions from hydrogen transfer tautomerization in the benzoquinone-like core of an azophenine molecule with QTAIM and the recently-introduced stress tensor…
We report the formation of self-assembled monolayers of a molecular photoswitch (azobenzene-bithiophene derivative, AzBT) on cobalt via a thiol covalent bond. We study the electrical properties of the molecular junctions formed with the tip…
We report a full self-consistent ab initio calculation of the conductance of a diarylethene-based molecular switch with two graphene electrodes. Our result show the contributions of the resonant states of the molecule, of the electrode…
The conductance of a single metal-molecule-metal junction depends critically on the conformations of the molecule. In the simple case of a biphenyl, two phenyl rings linked together by a single C-C bond, the conductance is expected to…
Vibrationally inelastic electron transport through a flexible molecular junction is investigated. The study is based on a mechanistic model for a biphenyl molecule between two metal electrodes. Employing methods from electron-molecule…
The attachment of redox active molecules to transition metal dichalcogenides (TMDs), such as MoS2, constitutes a promising approach for designing electrochemically switchable devices through the control of the material charge/spin transport…
We report the fabrication and electron transport properties of nanoparticles self-assembled networks (NPSAN) of molecular switches (azobenzene derivatives) interconnected by Au nanoparticles, and we demonstrate optically-driven switchable…
We show that a ferro-electric quantum phase transition can be driven by the dipolar interaction of polar molecules in the presence a micro-wave field. The obtained ferro-electricity crucially depends on the harmonic confinement potential,…
We present calculations of spin-dependent electron transport through single organic molecules bridging pairs of iron nanocontacts. We predict the magnetoresistance of these systems to switch from positive to negative with increasing applied…
Azulene (Az) is a non-alternating, aromatic hydrocarbon composed of a five-membered, electron-rich and a seven-membered, electron-poor ring; an electron distribution that provides intrinsic redox activity. By varying the attachment points…
The conductance ${\cal G}$ of an Aharonov-Bohm interferometer (ABI), with a strongly correlated quantum dot on one arm, is expressed in terms of the dot Green function, $G_{dd}$, the magnetic flux $\phi$ and the non-interacting parameters…
We investigate the electron transfer from a dissociatively adsorbed H2 molecule to a Au(111) surface using the first-principles methods. A fractional electron transfers from a molecule to a substrate, and potential energy increases during…
We probed the charge transfer interaction between the amine-containing molecules: hydrazine, polyaniline and aminobutyl phosphonic acid, and carbon nanotube field effect transistors (CNTFETs). We successfully converted p-type CNTFETs to…
We report on inelastic electron tunneling spectroscopy measurements carried out on single molecules incorporated into a mechanically controllable break-junction of Au and Pt electrodes at low temperature. Here we establish a correlation…
The Q-cycle mechanism plays an important role in the conversion of the redox energy into the energy of the proton electrochemical gradient across the biomembrane. The bifurcated electron transfer reaction, which is built into this…