In this work, by using density functional theory, the adsorption of Nitramide (NH2NO2) molecule on the surface of pristine, B, As and B&As doped (4,4) armchair aluminum nitride nanotube (AlNNTs) is investigated. From optimized structures the adsorption energy, deformation energy, natural bond orbital (NBO), atom in molecule (AIM), quantum parameters, reduced density gradient (RDG) and molecular...

the effects of substituents on the symmetry and the nature of halogen bonds in [n∙∙∙x∙∙∙n]+-type systems are presented for the yc5h4n∙∙∙x∙∙∙nc5h5 (y = no2, cn, h, ch3, och3, oh, nh2, x = cl, br, i) complexes. some structural parameters, energy data and electronic properties were explored with the density functional theory (dft) calculations. in addition, electrostatic potentials were used in es...

in present study, the density functional theory (dft-b3lyp) method with svp basis set was used for optimizing and studying the electronic structural properties of cis and trans isomers of bis-(5-nitro-2h-tetrazolato-n2) tetraammine cobalt (iii) perchlorate (bncp) as powerful explosives at 298.15 k temperature and 1 atmosphere pressure. and also, natural bond orbital (nbo) population analysis an...

The paper deals with the mechanical behavior of a micro-beam bonded with two piezoelectric layers. The micro-beam is suspended over a fixed substrate and undergoes the both piezoelectric and electrostatic actuation. The piezoelectric layers are poled through the thickness and equipped with surface electrodes. The equation governing the micro-beam deflection under electrostatic pressure is deriv...

the one-dimensional model of lippincott and schroeder for hydrogen bond has been re-examined and it has been shown that o-h bond distance depends on repulsive van der waals and attractive electrostatic potentials.it has been shown that constant b in the van der waals repulsion potential is not transferable to all hydrogen bonds. the possibility of obtaining the semi-empircal parameters in the l...