The storage capacity of hydrogen on Na-decorated born nitride nanotubes (BNNTs) is investigated by using density functional theory within Quantum Espresso and Gaussian 09. The results obtained predict that a single Na atom tends to occupy above the central region of the hexagonal rings in (5,0) and (3,3) BNNT structures with a binding energy of -2.67 and -4.28 eV/Na-atom respectively. When a si...

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 ...

the storage capacity of hydrogen on na-decorated born nitride nanotubes (bnnts) is investigated by using density functional theory within quantum espresso and gaussian 09. the results obtained predict that a single na atom tends to occupy above the central region of the hexagonal rings in (5,0) and (3,3) bnnt structures with a binding energy of -2.67 and -4.28 ev/na-atom respectively. when a si...

Abstract Using first principles calculations, we studied the effects of substitutionally doping a 30-atom semifullerene (C30) with oxygen atoms, within Density Functional Theory (DFT) and pseudopotential formalism. We analyzed two C30 structures, one pentagonal hexagonal base. In both cases, absorbed atoms break bonds between pentagons hexagons semifullerene. show that each breaks into geometri...

Density functional theory (DFT) calculations are performed to find the structural parameters of orthorhombic polyethylene crystal. Computations are carried using Plain wave self-consistent field method implemented in the PWscf software and various pseudo-potentials are used. The calculated values of geometrical parameters are in good agreement with reported values, but the cohesive energy show ...

Abstract This work presents results for the adsorption of formaldehyde molecule on one Ti-graphene layer formed by 32 carbon atoms. Calculations are done under DFT (density functional theory) scope as implemented in Quantum espresso computer code. After equilibrium Ti position above a pristine graphene has been obtained, it is added CH 2 O to obtain configuration entire system. Previously also ...

Elastic properties play a key role in materials science and technology. The elastic tensors at any order are defined by the Taylor expansion of the elastic energy or stress in terms of the applied strain. In this paper, we present ElaStic, a tool that is able to calculate the full second-order elastic stiffness tensor for any crystal structure from ab initio total-energy and/or stress calculati...

This paper presents a detailed investigation of FeCr-based quaternary Heusler alloys. By using ultrasoft pseudopotential, electronic and magnetic properties the compounds are studied within framework Density Functional Theory (DFT) by Quantum Espresso package. The thermodynamic, mechanical, dynamical stability is established through comprehensive study different mechanical parameters phonon dis...