相关论文: Quantum interference in coherent tunnelling throug…

Using the tight-binding model and the generalized Green's function formalism, the effect of quantum interference on the electron transport through the benzene molecule in a semiconductor/benzene/semiconductor junction is numerically…

Quantum interference, be it destructive or constructive, has a substantial influence on the magnitude of molecular conductance and consequently there is significant interest in predicting these effects. It is commonly thought that…

A quantum interference effect is discussed for subgap tunneling over a distance comparable to the coherence length, which is a consequence of ``advanced-advanced'' and ``retarded-retarded'' transmission modes [Altland and Zirnbauer, Phys.…

We demonstrate that hexagonal graphene nanoflakes with zigzag edges display quantum interference (QI) patterns analogous to benzene molecular junctions. In contrast with graphene sheets, these nanoflakes also host magnetism. The cooperative…

Motivated by the recent experimental observation [D. A. Abanin et al., Science 323, 328 (2011)] of nonlocality in magnetotransport near the Dirac point in six-terminal graphene Hall bars, for a wide range of temperatures and magnetic…

Destructive quantum interference in electron transport through molecules provides an unconventional route for suppressing electric current. In this work we introduce "interference vectors" for each interference and use them to characterize…

We investigate the interplay of quantum interference effects and electronic-vibrational coupling in electron transport through single-molecule junctions, employing a nonequilibrium Green's function approach. Our findings show that inelastic…

Non-equilibrium Greens function techniques (NEGF) combined with Density Functional Theory (DFT) calculations have become a standard tool for the description of electron transport through single molecule nano-junctions in the coherent…

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…

We investigate charge transport in pentacene-graphene nanojunctions employing density functional theory (DFT) electronic structure calculations and the Landauer transport formalism. The results show that the unique electronic properties of…

Destructive quantum interference (DQI) and its effects on electron transport is studied in chemical molecules and finite physical lattices that can be described by a discrete Hamiltonian. Starting from a bipartite system whose conductance…

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…

This paper reviews the theoretical work undertaken using density functional theory (DFT) to explore graphene's interactions with its surroundings. We look at the impact of substrates, gate dielectrics and edge effects on the properties of…

We theoretically study the electronic transport in the monolayer of dithiolated phenylene vinylene oligomeres coupled to the (111) surfaces of gold electrodes. We use non-equilibrium Green functions (NEGF) and density functional theory(DFT)…

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…

Nonequilibrium Greens function techniques (NEGF) combined with density functional theory (DFT) calculations have become a standard tool for the description of electron transport through single molecule nanojunctions in the coherent…

Organo-metallic molecular structures where a single metallic atom is embedded in the organic backbone are ideal systems to study the effect of strong correlations on their electronic structure. In this work we calculate the electronic and…

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 first-principles calculations we analyze the electronic transport properties of a recently proposed anthraquinone based electrochemical switch. Robust conductance on/off ratios of several orders of magnitude are observed due to…

We study all-carbon-hydrogen molecular transistors where zigzag graphene nanoribbons play the role of three metallic electrodes connected to a ring-shaped 18-annulene molecule. Using the nonequilibrium Green function formalism combined with…