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 ZB3C<su...

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 ZB3C<su...

Department of Chemistry, Chemical The University of Minnesota, 207 Pleasant St USA. E-mail: [email protected]; cramer@u † Electronic supplementary information gaps for CASSCF(4,4), CASSCF(8,8), D numbers of CSFs with more signica HONO 1, HONO, LUNO and LUNO+1 for gap (kcal mol ) of decacene for DF singlet–triplet energy gap (kcal mol 1 functionals, molecular geometries, a 10.1039/c6sc05036k Cit...

The exciton binding energy (E(b)) and the band gap energy (E(g)) of poly(phenylene vinylene) are determined by high-resolution measurements of the photoconductivity excitation profile as a function of light polarization, applied electric field, and temperature. At high applied electric fields, a peak in the photoconductivity is observed when the sample is pumped at a photon energy just below th...

Introduction: Marginal fit is a key factor for long term clinical success through any dental restorations. Poor marginal adaptation causes cement dissolution. This can lead to dental caries, gingival irritation, periodontal diseases, and finally treatment failure. The aim of this study was measurement and comparison of marginal gap quantities in metal ceramic and all ceramic dental restorations...

The entanglement properties in an antiferromagnetic dimerized Heisenberg spin-1/2 chain are investigated. The entanglement gap, which is the difference between the ground-state energy and the minimal energy that any separable state can attain, is calculated to detect the entanglement. It is found that the entanglement gap can be increased by varying the alternation parameter. Through thermal en...

abstract: electrical sensitivity of a beryllium oxide nanotube (beont) was examined toward (c5h5n) molecule by using density functional theory (dft) calculations at the b3lyp/6-31(d) level, and it was found that the adsorption energy (ead) of pyridine on the pristine nanotubes is   a bout -73.29kcal/mol. but when nanotubes has been doped with s and p atomes , the adsorption energy changed . cal...