Related papers: A quantum chemical study from a molecular perspect…
Estimating the relative alignment between the frontier molecular orbitals that dominates the charge transport through single-molecule junctions represents a challenge for theory. This requires approaches beyond the widely employed framework…
In the field of molecular electronics, particularly in quantum transport studies, the orientation of molecules plays a crucial role. This orientation, with respect to the electrodes, can be defined through the cavity of ring-shaped…
Non-equilibrium Green's functions (NEGF) formalism combined with extended Huckel (EHT) and charging model are used to study electrical conduction through single-molecule junctions. Analyzed molecular complex is composed of asymmetric…
We consider a model of a molecular junction made of BDT (benzene dithiol) molecule trapped between two Au(100) leads. Using the ab initio approach implemented in the SIESTA package we look for the optimal configuration of the molecule as a…
We consider several fundamental optical phenomena involving single molecules in biased metal-molecule-metal junctions. The molecule is represented by its highest occupied and lowest unoccupied molecular orbitals, and the analysis involves…
Electron transport is theoretically investigated in a molecular device made of anthracene molecule attached to the electrodes by thiol end groups in two different configurations (para and meta, respectively). Molecular system is described…
Quantum transport through single molecules is very sensitive to the strength of the molecule-electrode contact. Here, we investigate the behavior of a model molecular junction weakly coupled to external electrodes in the case where charging…
We present a quaternion inspired formalism specifically developed to evaluate the intensity of the electrical current that traverses a single molecule connected to two semi-infinite electrodes as the applied external bias is varied. The…
An analytic approach to the electron transport phenomena in molecular devices is presented. Analyzed devices are composed of organic molecules attached to the two semi-infinite electrodes. Molecular system is described within the…
Devices made of few molecules constitute the miniaturization limit that both inorganic and organic-based electronics aspire to reach. However, integration of millions of molecular junctions with less than 100 molecules each has been a long…
Achieving highly transmitting molecular junctions through resonant transport at low bias is key to the next-generation low-power molecular devices. Although, resonant transport in molecular junctions was observed by connecting a molecule…
We present a rigorous and computationally efficient method to do a parameter-free analysis of molecular wires connected to contacts. The self-consistent field approach is coupled with Non-equilibrium Green's Function (NEGF) formalism to…
Ab initio calculations of phenyl dithiol connected to Au, Ag, Pd, and Pt electrodes are performed using non-equilibrium Green's functions and density functional theory. For each metal, the properties of the molecular junction are considered…
Chemical bonding is the stabilization of a composite molecular system caused by different interactions in and between the subsystems, among the strong kinds of bonding is covalent bonding especially important. Characteristic for covalent…
We explore electron transport properties for the model of benzene-1, 4-dithiolate (BDT) molecule and for some other geometric models of benzene molecule attached to two semi-infinite one-dimensional metallic electrodes using the Green's…
We examine theoretically coherent electron transport through the single-molecule magnet Mn$_{12}$, bridged between Au(111) electrodes, using the non-equilibrium Green's function method and the density-functional theory. We analyze the…
Using many-body perturbation theory within the $G_0W_0$ approximation, we explore routes for computing the ionization potential (IP), electron affinity (EA), and fundamental gap of three gas-phase molecules -- benzene, thiophene, and (1,4)…
We measure the low bias conductance of a series of substituted benzene diamine molecules while breaking a gold point contact in a solution of the molecules. Transport through these substituted benzenes is by means of nonresonant tunneling…
In all theoretical treatments of electron transport through single molecules between two metal electrodes, a clear distinction has to be made between a coherent transport regime with a strong coupling throughout the junction and a Coulomb…
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…