Carbon nanotubes (CNTs) are known to have a wide range of applications in various fields discipline. In this research, the ability metallic armchair (5, 5) CNT detect acetaldehyde (C2 H4 O) was investigated using first-principles density functional theory (DFT) as implemented Quantum ESPRESSO with Generalized Gradient Approximation (GGA). Accordingly, it found that C2 O preserved behavior CNT. ...

stabilizations and atomic level quadrupole coupling constant (cq) properties have been investigated for graphene–like monolayers (g–monolayers) of boron nitride (bn), boron phosphide (bp), aluminum nitride (aln), and aluminum phosphide (alp) structures. to this aim, density functional theory (dft) calculations have been performed to optimize the model structures and also to evaluate the cq para...

to explore the possibility of using graphene based biosensor, adsorption of hydrogen peroxide on graphene has been investigated using density functional theory. the electronic properties of defect free and defective graphene in the presence of different number of hydrogen peroxide have been studied. the graphene with the most stable configuration defect named as sw defect is considered. the hig...

density functional theory ,(dft) calculations have been performed to investigate the properties ofcarbon decorated (c-decorated) models of boron nitride (bn) nanocones. to this aim, the apex andtip of nanocone have been substituted by the carbon atoms to represent the c-decorated models. theresults indicated that dipole moments and energy gaps could reveal the effects of c-decorations onthe pro...

The effect of impurities on quantum chemical parameters of single-walled nanotubes (SWNTs) was studied using density functional theory (DFT). The density of states (DOS), Fermi energy and thermodynamic energies of (5,5) carbon nanotubes were calculated in the presence of nitrogen impurity. It was found that this nanotube remains metallic after being doped with one nitrogen atom. The partial den...

The B3LYP/6-31++G** density functional calculations were used to obtain minimum geometries and interaction energies between the molecular hydrogen and nanostructures of fullerenes, C20 (cage), C20 (bowl), C19Si (bowl, penta), C19Si (bowl, hexa). The H2 molecule is set as adsorbed in the distance of 3Å at vertical position from surface above the pentagonal and hexagonal sites of nanostructures. ...

The structure of fluids confined by planar walls is studied using density functional theory. The density functional used is a generalized form of the hypernetted chain (HNC) functional which contains a term third order in the density. This term is chosen to ensure that the modified density functional gives the correct bulk pressure. The proposed density functional applied to a Lennard-Jones...

The quantum transport computations have been carried on four different width of zigzag graphene using a nonequilibrium Green’s function method combined with density functional theory. The computed properties are included transmittance spectrum, electrical current and quantum conductance at the 0.3V as bias voltage.  The considered systems were composed from one-layer graphene sheets differing w...

We synthesized four novel benzoxazolic and benzimidazolic derivatives of 6-hydroxycoumarin and their photophysical properties were studied. The products with brilliant yellow color shades declared green fluorescence. The emission peaks of the products appeared 456–474 nm. The important characteristic for fluorescent compounds, the Stokes shift νA-νF, oscillator strength f, and fluorescence quan...

Frank Gaitan1,2,3 and Franco Nori1,3,4 1Advanced Science Institute, The Institute of Physical and Chemical Research (RIKEN), Wako-shi, Saitama 351-0198, Japan 2Department of Physics, Southern Illinois University, Carbondale, Illinois 62901-4401, USA 3CREST, Japan Science and Technology Agency (JST), Kawaguchi, Saitama 332-0012, Japan 4Department of Physics, Center for Theoretical Physics, Unive...