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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…

Mesoscale and Nanoscale Physics · Physics 2015-05-18 Troels Markussen , Jakob Schiøtz , Kristian S. Thygesen

We report on the observation of non-metallic electrical conduction, resistive switching, and a negative temperature coefficient of resistance in cluster-assembled nanostructured gold films above the electrical percolation and in…

Mesoscale and Nanoscale Physics · Physics 2020-05-18 M. Mirigliano , S. Radice , A. Falqui , A. Casu , F. Cavaliere , P. Milani

This work presents an innovative computational study of domain-based charge transfer that leverages the localized orbitals of pair coupled cluster doubles (pCCD). This method enables both directional monitoring and quantitative assessment…

Chemical Physics · Physics 2026-05-19 Ram Dhari Pandey , Marta Galynska , Katharina Boguslawski , Pawel Tecmer

A method for the calculation of the conductance of nanoscale electrical junctions is extended to ab-initio electronic structure methods and applied to realistic models of metallic wires and break-junctions of sodium and gold. The method is…

Materials Science · Physics 2014-05-13 Matthieu J. Verstraete , P. Bokes , R. W. Godby

We study the variation of electron transmission through Au-S-benzene-S-Au junctions and related systems as a function of the structure of the Au:S contacts. For junctions with semi-infinite flat Au(111) electrodes, the highly coordinated…

Mesoscale and Nanoscale Physics · Physics 2009-11-11 A. Grigoriev , J. Skoeldberg , G. Wendin , Z. Crljen

The electronic structure of nanocrystalline (nc-) TiC/amorphous C nanocomposites has been investigated by soft x-ray absorption and emission spectroscopy. The measured spectra at the Ti 2p and C 1s thresholds of the nanocomposites are…

Mesoscale and Nanoscale Physics · Physics 2011-12-30 Martin Magnuson , Erik Lewin , Lars Hultman , Ulf Jansson

A theory for the phenomena observed in Copper-Oxide based high temperature superconducting materials derives an elusive time-reversal and rotational symmetry breaking order parameter for the observed pseudogap phase ending at a…

Condensed Matter · Physics 2009-10-31 C. M. Varma

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…

Mesoscale and Nanoscale Physics · Physics 2009-11-11 Latha Venkataraman , Jennifer E. Klare , Colin Nuckolls , Mark S. Hybertsen , Michael L. Steigerwald

Hybrid structures formed between organic molecules and inorganic quantum dots can accomplish unique photophysical transformations by taking advantage of their disparate properties. The electronic coupling between these materials is…

It has been proposed that the effective Hamiltonian describing high T_c superconductivity in cuprate materials has an approximate SO(5) symmetry relating the superconducting (SC) and antiferromagnetic (AF) phases of these systems. We show…

Superconductivity · Physics 2009-10-31 C. Burgess , J. Cline , A. Lutken

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…

Materials Science · Physics 2022-09-20 Rigao Wang , Feng Shuang , Xiaowen Shi , Mingyan Chen

Electron transport through a quantum dot coupled to superconducting leads shows a sharp conductance onset when a quantum dot orbital level crosses the superconducting coherence peak of one lead. We study superconducting single electron…

Mesoscale and Nanoscale Physics · Physics 2019-02-06 D. M. T. van Zanten , H. Courtois , C. B. Winkelmann

We propose and analyze a novel dual-gate Spin Field Effect Transistor (SpinFET) with half-metallic ferromagnetic source and drain contacts. The transistor has two gate pads that can be biased independently. It can be switched ON or OFF with…

Mesoscale and Nanoscale Physics · Physics 2009-11-13 J. Wan , M. Cahay , S. Bandyopadhyay

With an MBE technique, a Si/Ge heterostructures are prepared containing layers of nanostructured Ge with quantum dots of size of several nanometers. The effective conductivity of the layers is determined by a quasioptical…

A new form of gold nanobridges has been recently observed in ultrahigh-vacuum experiments, where the gold atoms rearrange to build helical nanotubes, akin in some respects to carbon nanotubes. The good reproducibility of these wires and…

Mesoscale and Nanoscale Physics · Physics 2011-11-03 Miriam del Valle , Carlos Tejedor , Gianaurelio Cuniberti

We report a theoretical study suggesting a novel type of electronic switching effect, driven by the geometrical reconstruction of nanoscale graphene-based junctions. We considered junction struc- tures which have alternative metastable…

Mesoscale and Nanoscale Physics · Physics 2015-05-27 T. Kawai , M. Poetschke , Y. Miyamoto , C. G. Rocha , S. Roche , G. Cuniberti

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…

Applied Physics · Physics 2018-10-09 Y. Viero , D. Guerin , A. Vladyka , F. Alibart , S. Lenfant , M. Calame , D. Vuillaume

Although physisorption is a widely occurring mechanism of bonding at the organic/metal interface, contradictory interpretations of this phenomenon are often reported. Photoemission and X-ray absorption spectroscopy investigations of…

Multi-heme cytochromes (MHC) are fascinating proteins used by bacterial organisms to shuttle electrons within and between their cells. When placed in a solid state electronic junction, they support temperature-independent currents over…

The anisotropic charge carrier mobilities of two phenancene series compounds such as dibenzo[a,c]picene (DBP) and tribenzo[a,c,k]tetraphene (TBT) is investigated based on the first-principle calculations and Marcus-Hush theory. The…

Chemical Physics · Physics 2019-10-28 Smruti R. Sahoo , Rudranarayan Khatua , Suryakanti Debata , Sagar Sharma , Sridha Sahu
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