Related papers: Electron-Vibron Coupling at Metal-Organic Interfac…
In the past two decades, many research groups worldwide have tried to understand and categorize simple regimes in the charge transfer of such biological systems as DNA. Theoretically speaking, the lack of exact theories for electron-nuclear…
The study of time-dependent, many-body transport phenomena is increasingly within reach of ultra-cold atom experiments. We show that the introduction of spatially inhomogeneous interactions, e.g., generated by optically-controlled…
The energy level alignment of the two organic materials forming the TTF-TCNQ interface is analyzed by means of a local orbital DFT calculation, including an appropriate correction for the transport energy gaps associated with both…
The relationship between the molecular structure and the formation of the NTB phase is still at an early stage of development. This is mainly related to molecular geometry, while the correlation between the NTB phase and the electronic…
The results are presented of a detailed combined experimental and theoretical investigation of the influence of coadsorbed electron-donating alkali atoms and the prototypical electron acceptor molecule TCNQ…
We present a computational scheme for extracting the energy level alignment of a metal/molecule interface, based on constrained density functional theory and local exchange and correlation functionals. The method, applied here to benzene on…
Most applications of time-dependent density-functional theory (TDDFT) use the adiabatic local-density approximation (ALDA) for the dynamical exchange-correlation potential Vxc(r,t). An exact (i.e., nonadiabatic) extension of the…
Armchair graphene nanoribbons with different proportions of edge oxygen atoms are investigated by using crystal orbital method based on density functional theory. All the nanoribbons are energetically favorable, although buckled edges are…
The decoupling of epitaxial factors influencing on the dynamic instabilities of AlGaN/GaN metal-insulator semiconductor high electron mobility transistors is investigated. Three different sets of samples have been analyzed by means of…
We investigate the dielectrophoretic motion of charge-neutral, polarizable nanocolloids through molecular dynamics simulations. Comparison to analytical results derived for continuum systems shows that the discrete charge distributions on…
We investigate localization effects in zigzag graphene nanoribbons with quasiperiodic Fibonacci-type edge extensions, accounting for electron-electron interactions. We employ a tight-binding model that includes first- and…
We examine time-resolved X-ray diffraction from molecules in the gas phase which undergo nonadiabatic avoided-crossing dynamics involving strongly coupled electrons and nuclei. Several contributions to the signal are identified,…
The sliding motion of aqueous droplets on hydrohobic surfaces leads to charge separation at the trailing edge, with implications from triple-line friction to hydrovoltaic energy generation. Charges deposited on the solid surface have been…
We investigate the quasi-particle and transport properties of a model describing interacting Dirac and Weyl semimetals in the presence of local Hubbard repulsion $U$, where we explicitly include a deviation from the linearity of the…
Graphene quantum dots (GQD) are interesting materials due to the confined sizes which allow to exploit their optoelectronic properties, especially when they interface with organic molecules through physisorption. In particular, when…
Nanoscale molecular-electronic devices and machines are emerging as promising functional elements, naturally flexible and efficient, for next generation technologies. A deeper understanding of carrier dynamics in molecular junctions is…
On the basis of a quantum microscopic approach we study the cooperative effects induced by the dipole-dipole interaction in an ensemble of point-like impurity centers located near a charged perfectly conducting surface. We analyze the…
The combined effect of bulk and interface electron-phonon couplings on the transport properties is investigated in a model for organic semiconductors gated with polarizable dielectrics. While the bulk electron-phonon interaction affects the…
We report an electron transport study of lithographically fabricated graphene nanoribbons of various widths and lengths at different temperatures. At the charge neutrality point, a length-independent transport gap forms whose size is…
We report on an experimental and theoretical study of the ionization-fragmentation dynamics of argon dimers in intense few-cycle laser pulses with a tagged carrier-envelope phase. We find that a field-driven electron transfer process from…