相关论文: Comment on "Breakdown of Interference Rules in Azu…
An exact description of $\pi$ electrons based on the tight-binding model of graphene as an alternant, plane macromolecule is presented. The model molecule can contain an arbitrary number of benzene rings and has armchair- and zigzag-shaped…
We present a general framework for quantum interference (QI) between multiple, fundamentally different processes. Our framework reveals the importance of shaped input wavefunctions in enabling QI, and predicts unprecedented interactions…
We study electron transport properties of some molecular wires and a unconventional disordered thin film within the tight-binding framework using Green's function technique. We show that electron transport is significantly affected by…
Based on the self-consistent $T$-matrix approximation, the quantum interference (QI) effect is studied with the diagrammatic technique in weakly-disordered two-dimensional crystals with nearly half-filled bands. In addition to the usual…
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…
In this thesis, I investigate the molecular electronic properties of molecular junctions formed from single molecules. I started my thesis by discusses the main theoretical methods using in this work density functional theory and the green…
The quantum interaction between molecules and electrode s material at molecules-electrode interfaces is a major ingredient in the electronic transport properties of organic junctions. Driven by the coupling strength between the two…
We provide a simple set of rules for predicting interference effects in off-resonant transport through single-molecule junctions. These effects fall in two classes, showing respectively an odd or an even number of nodes in the linear…
We present density functional theory (DFT) based non-equilibrium Green's function (NEGF) calculations for the conductance through a nitrobenzene molecule, which is anchored by pyridil-groups to Au electrodes. This work is building up on…
A quantum circuit rule for combining quantum interference (QI) effects in the conductive properties of oligo(phenyleneethynylene) (OPE)-type molecules possessing three aromatic rings was investigated both experimentally and theoretically.…
If design principles for controlling quantum interference in single molecules could be elucidated and verified, then this will lay the foundations for exploiting such effects in nanoscale devices and thin-film materials.When the core of a…
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…
The realization of self-assembled molecular-electronic films, whose room-temperature transport properties are controlled by quantum interference (QI), is an essential step in the scale-up QI effects from single molecules to parallel arrays…
In our theoretical study where we combine a nonequilibrium Green's function (NEGF) approach with density functional theory (DFT) we investigate branched compounds containing ferrocene moieties in both branches which due to their metal…
We measure electronic conductance through single conjugated molecules bonded to Au metal electrodes with direct Au-C covalent bonds using the scanning tunneling microscope based break-junction technique. We start with molecules terminated…
We study the quantum interference (QI) effects in three-terminal Andreev interferometers based on polyaromatic hydrocarbons (PAH's) under non-equilibrium conditions. The Andreev interferometer consists of a PAH coupled to two…
We study coherent phonon transport through organic, \pi-conjugated molecules. Using first principles calculations and Green's function methods, we find that the phonon transmission function in cross-conjugated molecules, like meta-connected…
We analyze quantum interference and decoherence effects in single-molecule junctions both experimentally and theoretically by means of the mechanically controlled break junction technique and density-functional theory. We consider the case…
On-surface synthesis has paved the way towards the fabrication and characterization of conjugated carbon-based molecular materials that exhibit {\pi}-magnetism such as triangulenes. Aza-triangulene, a nitrogen-substituted derivative, was…
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…