Related papers: Quinone-based Switches for Candidate Building Bloc…
Electrically stimulated switching of a charge injection barrier at the interface between an organic semiconductor and an electrode modified with a disordered monolayer (DM) is studied by using various benzenethiol derivatives as DM…
Molecular bridges covalently bonded to two ferromagnetic electrodes can transform ferromagnetic materials and produce intriguing spin transport characteristics. This paper discusses the impact of molecule induced strong coupling on spin…
We study the influence of the phonon environment on the electron dynamics in a doped quantum dot molecule. A non-perturbative quantum kinetic theory based on correlation expansion is used in order to describe both diagonal and off-diagonal…
A novel mechanism for switching a molecular junction based on a proton transfer reaction triggered by an external electrostatic field is proposed. As a specific example to demonstrate the feasibility of the mechanism, the tautomers…
We performed SQUID and FMR magnetometry experiments to clarify the relationship between two reported magnetic exchange effects arising from interfacial spin-polarized charge transfer within ferromagnetic metal (FM)/molecule bilayers: the…
We present theoretical predictions of spintronic transport phenomena that should be observable in ferromagnetic Fe nanocontacts bridged by chains of Fe atoms. We develop appropriate model Hamiltonians based on semi-empirical considerations…
This study investigates the torsional mechanical properties of pristine iron (Fe) and carbon-doped iron (FeC) nanowires with [001] orientation through molecular dynamics simulations utilizing the Modified Embedded Atom Method (MEAM)…
We present a new vector-based representation of the chemical bond referred to as the bond-path frame-work set $\mathbb{B} = {p, q, r}$, where $p$, $q$ and $r$ represent three paths with corresponding eigenvector-following path lengths…
We study the effects of electron-electron interactions and hole doping on the electronic structure of Cu-doped NaFeAs using the density functional theory plus dynamical mean-field theory (DFT+DMFT) method. In particular, we employ an…
The eigenvectors of the electronic stress tensor have been identified as useful for the prediction of chemical reactivity because they determine the most preferred directions to move the bonds that correspond to a qualitative change in the…
We consider the role of quantum effects in the transfer of hyrogen-like species in enzyme-catalysed reactions. This study is stimulated by claims that the observed magnitude and temperature dependence of kinetic isotope effects imply that…
We demonstrate how robust entanglement of quantum dot molecular system in a voltage controlled junction can be generated. To improve the quantum information characteristics of this system, we propose an applicable protocol which contains…
Quantum interference (QI) in molecular transport junctions can lead to dramatic reductions of the electron transmission at certain energies. In a recent work [Markussen et al., Nano Lett. 2010, 10, 4260] we showed how the presence of such…
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…
Transition-metal phthalocyanine molecules have attracted considerable interest in the context of spintronics device development due to their amenability to diverse bonding regimes and their intrinsic magnetism. The latter is highly…
Modifying the optoelectronic properties of nanostructured materials through introduction of dopant atoms has attracted intense interest. Nevertheless, the approaches employed are often trial and error, preventing rational design. We…
Quantum criticality is the intriguing possibility offered by the laws of quantum mechanics when the wave function of a many-particle physical system is forced to evolve continuously between two distinct, competing ground states. This…
The pressure- and anion-dependent electronic structure of EuX (X=Te, Se, S, O) monochalcogenides is probed with element- and orbital-specific X-ray absorption spectroscopy in a diamond anvil cell. An isotropic lattice contraction enhances…
Recent fabrication of atomic precision nanodevices for spintronics greatly boosted their performance and also revealed new interesting features, as oscillating magnetoresistance with number of atomic layers in a multilayered structure. This…
Molecular spin qudits based on lanthanide complexes offer a promising platform for quantum technologies, combining chemical tunability with multi-level encoding. However, experimental demonstrations of their envisaged capabilities remain…