相关论文: Electron-Vibron Coupling at Metal-Organic Interfac…

Understanding heat transfer across solid-liquid interfaces is central to thermal management and energy technologies, yet whether the interfacial thermal conductance (ITC) depends on the timescale of heating remains unclear. Here we use…

Interfacial electron transfer (IET) dynamics in 1,1'-dioctadecyl-3, 3, 3', 3'-tetramethylindodicarbocyanine (DiD) dye molecules / indium tin oxide (ITO) film system have been probed at the ensemble and single-molecule level by recording the…

We apply dynamical mean field theory to study a prototypical model that describes charge ordering in the presence of both electron-lattice interactions and intersite electrostatic repulsion between electrons. We calculate the optical and…

The possibility of finding multistability in the density and current of an interacting nanoscale junction coupled to semi-infinite leads is studied at various levels of approximation. The system is driven out of equilibrium by an external…

We report sensitive detection of the nuclear quadrupolar interaction of the 14N nuclear spin of the nitrogen-vacancy (NV) center using the electron spin echo envelope modulation technique. We applied a weak transverse magnetic field to the…

This paper explores the transport properties of aluminum-carbon composite material via ab initio methods. Interfacial and electronic dynamics of the aluminum-graphene interface structure were investigated using models of amorphous graphene…

Electromagnetic interactions serve as essential probes for studying and testing our understanding of the atomic nucleus, as they reveal emergent properties across the nuclear chart. We analyse their corresponding observables, which relate…

The nitrogen-vacancy (NV) centre in diamond is emerging as a promising platform for solid-state quantum information processing and nanoscale metrology. Of interest in these applications is the manipulation of the NV charge, which can be…

The nitrogen-vacancy (NV) center in diamond is the prototype quantum defect that enables a variety of diamond-based quantum technologies. However, charge-state instability and spectral diffusion, often induced by substitutional nitrogen…

Photo-induced charge transfer of positive and negative charges across the interface between an ordered organic semiconductor and a polymeric insulator is observed in the field-effect experiments. Immobilization of the transferred charge in…

The electron pairing mechanism by the interfacial charge-induced adsorption mode of high-temperature superconductors is revealed. For the YBCO superconductors, the coupling of electrons and valence-flexible state of oxygen ions forms a…

The soft character of organic materials leads to strong coupling between molecular nuclear and electronic dynamics. This coupling opens the way to control charge transport in organic electronic devices by inducing molecular vibrational…

We recently developed an approach for calculation of the electron-phonon (electron-ion in a more general case) coupling in materials based on tight-binding molecular dynamics simulations. In the present work we utilize this approach to…

We discuss nuclear dynamics at molecule-metal interfaces including non-equilibrium molecular junctions. Starting from the many-body states (pseudoparticle) formulation of the molecule-metal system in the molecular vibronic basis, we…

Spatial interferometry, based on the measurement of total absorbed power, can be used to determine the state of coherence of the electromagnetic field to which any energy-absorbing structure is sensitive. The measured coherence tensor can…

Solid-state ionic conduction is a key enabler of electrochemical energy storage and conversion. The mechanistic connections between material processing, defect chemistry, transport dynamics, and practical performance are of considerable…

We present a microscopic model, describing current-driven switching in metallic atomic-size contacts. Applying a high current through an atomic-size contact, creates a strong electronic nonequilibrium that excites vibrational modes by…

Non-fullerene acceptor (NFA) materials have posed new paradigms for the design of organic solar cells (OSC), whereby efficient carrier generation is obtained with small driving forces, in order to maximize the open-circuit voltage. In this…

Charge transfer plays a crucial role in many processes of interest in physics, chemistry, and bio-chemistry. In many applications the size of the systems involved calls for time-dependent density functional theory (TDDFT) to be used in…

Accurate description of nonadiabatic dynamics of molecules at metal surfaces involving electron transfer has been a longstanding challenge for theory. Here, we tackle this problem by first constructing high-dimensional neural network…