In this study, the adsorption of 4-hydroxy phenyl-azobenzene on the surface of (4, 0) zigzag open-end boron nitride nanotube (BNNT) has been investigated by quantum calculations. In order to find the preferred adsorption site, different positions and orientations were considered. The impacts of donor-acceptor electron delocalization on the structural and electronic properties and reactivity of ...

In this study, the adsorption of 4-hydroxy phenyl-azobenzene on the surface of (4, 0) zigzag open-end boron nitride nanotube (BNNT) has been investigated by quantum calculations. In order to find the preferred adsorption site, different positions and orientations were considered. The impacts of donor-acceptor electron delocalization on the structural and electronic properties and reactivity of ...

We consider a periodic Anderson model (PAM) with a momentum-dependent interband hybridization that is strongly suppressed near the Fermi level. Under these conditions, we reduce the PAM to an effective low-energy Hamiltonian, H(eff), by expanding in the small parameter V0/t (V0 is the maximum interband hybridization amplitude and t is the hopping integral of the broadband). The resulting model ...

Statistics of many particle energy levels of a finite two-dimensional system of interacting electrons is numerically studied. It is shown that the statistics of these levels undergoes a Poisson to Wigner crossover as the strength of the disorder is decreased. This transition occurs at a similar strength of disorder as the one-electron delocalization crossover in a finite 2d system and develops ...

We simulate electron dynamics following ionization in 2-phenyl-ethyl-amine and 2-phenylethyl-N,N-dimethylamine as examples of systems where 3 coupled cationic states are involved. We study two nuclear effects on electron dynamics: (i) coupled electron-nuclear motion and (ii) nuclear spatial delocalization as a result of the zero-point energy in the neutral molecule. Within the Ehrenfest approxi...

Novel DNA base pair derivatives (A2CunU, A2CunC, G3CunU, and G3CunC) are designed by aromatic expansion of pyrimidine bases with four kinds of hetero-rings (denoted by nC and nU, n = 1, 2, 3, and 4) and metal-decoration through Cu replacement of hydrogens in the Watson-Crick hydrogen bond region. Their structures and properties are calculated for examining the cooperative effects of the two mod...