In this research, the effects of B, O and B&O−doped on the SO2 gas adsorption on the surface of the (4, 4) armchair AlNNTs are investigated by using DFT method. From optimized structures the geometrical and electrical properties, adsorption energy, gap energy, global hardness, electrical potential, HOMO−LUMO orbitals, density of states (DOS) plots, electrostatic potential (ESP) plots and NMR pa...

In this paper, efficient spectral modules and random number databases are developed for atomic and diatomic species for use in photon Monte Carlo (PMC) modeling of hypersonic nonequilibrium flow radiation. To model nonequilibrium flow conditions, the quasisteady state assumption was used to generate electronic state populations of atomic and diatomic gas species in the databases. For atomic spe...

in the present study we focused on the electronic and structural properties of na and mg adsorption on the surface of the (6, 6) armchair sicnts. the adsorption energy (eads), band gap energy (eg), partial density of state (pdos), chemical potential (μ), global hardness (η), electrophilicity index (ω), global softness (s), work function values (φ) and work function change (δφ) are calculated by...

Defects provide important insight into the complex electronic and magnetic structure of heavy-fermion materials by inducing qualitatively different real-space perturbations in the electronic and magnetic correlations of the system. These perturbations possess direct experimental signatures in the local density of states, such as an impurity bound state, and the nonlocal spin susceptibility. Mor...

2014 The specific heat of the organic superconductor (TMTSF)2ClO4 has been measured between 0.4 and 2 K. A large anomaly of the electronic contribution at 1.22 K has been attributed to the onset of three-dimensional superconducting order. There is a large magnetic field dependence of the electronic contribution above 1.22 K which is not characteristic of a normal conducting state. The applicati...

We calculate the ground state phase diagram of the homogeneous electron gas in three dimensions within the Hartree-Fock approximation and show that broken symmetry states are energetically favored at any density against the homogeneous Fermi gas state with isotropic Fermi surface. At high density, we find metallic spin-unpolarized solutions where electronic charge and spin density form an incom...

Though 1,4-disubstituted 1,2,3-triazole rings have been utilized as electronic bridges in the solution phase, the use of a triazole ring to serve as an electronic bridge of small molecules in the crystalline state has been underdeveloped. Here two compounds with a central 1,4-disubstituted 1,2,3-triazole ring are synthesized to investigate the electronic bridging between terminal stilbazole and...

Recent scanning tunneling microscopy experiments of Bi(2)Sr(2)CaCu(2)O(8+delta) have shown evidence of real-space organization of electronic states at low energies in the pseudogap state [Science 303, 1995 (2004)]]. We argue based on symmetry considerations as well as model calculations that the experimentally observed modulations are due to a density wave of d-wave Cooper pairs without global ...