In this study, the performance of fullerene (C20) and boron nitride cage (B12N12) as a sensing material for detection of proline was evaluated by density functional theory. For this purpose, the structures of proline, C20, B12N12 and the derived products from the proline adsorption on the surface of nanostructures were optimized geometrically. Then, IR and Frontier molecular orbital calculation...

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...

theoretical study of the electronic structure, and nonlinear optical properties (nlo) analysis of 12-crown-4were done using density functional theory (dft) evaluations at the b3lyp/6-311g (d,p) level of theory. the optimized structure is nonlinear compound as indicated from the dihedral angles were presented. the calculated ehomo and elumo energies of 12-crown-4 (12cn4) can be used to explain t...

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...

Lithium iron orthosilicate (Li2FeSiO4) with Pmn21 space group is theoritically investigated as a chathode material of Li-ion batteries using density functional theory (DFT) calculations. PBE-GGA (+USIC), WC-GGA, L(S)DA (+USIC) and mBJ+LDA(GGA) methods under spin-polarization ferromagnetic (FM) and anti-ferromagnetic (AFM) procedure are used to investigate the material properties, includin...