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 ...

A systematic study of several hundred inorganic crystal structures have been performed by means of electronic structure calculations with the goal of finding potential new scintillator materials for synthesis and testing. All X-ray or neutron diffraction measurements of crystals containing one or more of the heavy elements Tl, Hg, Pb or Bi and with all sites in the unit cell fully occupied were...

The structure, charge distribution and electronic coupling between the functional groups, caused by the conversion of two main nitrobenzenes (pand m-dinitrobenzene) into radical anions was studied at B3LYP/6-311++G** level. The vibrational spectra of the neutral compounds and the radical anions, which are closely related to the structural and electronic changes, were also studied and discussed....

For applications of magnetic devices with operating nuclear-spin-based quantum bits in quantum computing, electronic structures, and magnetic and optical properties of quadruple-decker phthalocyanines with 3d transition metals, such as scandium, yttrium, and lanthanum atoms (M3Pc4: M = Sc, Y, and La), were studied by quantum calculation using density function theory. Electron density distributi...

the structure and the electronic properties of single-walled zigzag bn and b3c2n3 nanotubes (n, 0; n=4–10) were investigated using first-principles calculations based on a density functional theory. a plane–wave basis set with periodic boundary conditions in conjunction with vanderbilt ultrasoft pseudo-potential was employed. the energy gap of zb3c2n3nts was calculated and compared with the cor...