in this work, the effects of as-doped on the adsorption of oxygen gas on the outer and inner surface ofboron nitride nanotube (bnnts) is investigated. the structural parameters, quantum properties involving:bond length, bond angle, homo-lumo orbital, gapenergy, electron affinity, electronegativity, chemicalpotential, global hardness, global softness and nmr parameters of bnnts are calculated at...

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...

In this work, the effects of As-doped on the adsorption of oxygen gas on the outer and inner surface ofboron nitride nanotube (BNNTs) is investigated. The structural parameters, quantum properties involving:bond length, bond angle, HOMO-LUMO orbital, gapenergy, electron affinity, electronegativity, chemicalpotential, global hardness, global softness and NMR parameters of BNNTs are calculated at...

we have performed a density functional theory investigation on the structural and electronic properties of pristine and nitrogen-doped tio2 anatase nanoparticles as the adsorbents for removal and degradation of hydrazine molecules in the environment. we have presented the most stable adsorption configurations and examined the interaction of hydrazine molecule with these doped and undoped nanopa...

ZnO and SnO2-doped ZnO nanoparticles were prepared by a sol–gel method for the first time. X-ray diffraction (XRD) and scanning electron microscopy (SEM) were used to characterize the ZnO and SnO2-doped ZnO samples. Advanced oxidation processes (AOPs) have proved very effective in treatment of the various hazardous organic pollutants such as surfactants and pharmaceuticals...

adsorption of cyanogen molecule on the surface of pristine and sc-doped b12n12 nanocage is scrutinized using at dft calculations to investigating its potential as chemical nanosensors. the results show that cyanogen is weakly adsorbed on the pristine b12n12 and consequently its electrical properties are changed insignificantly. in order to improve the properties of the nanocage sensor, sc dopin...

the antimicrobial effect of metal nanoparticles such as zinc oxide and silver nanoparticles has been taken into great consideration separately during recent years. the useful application of these nanoparticles in the areas of medicine, biotechnology, and professional prevention of microbes motivated us. the aim of this study was to evaluate antibacterial activity properties of silver doped zinc...

First-principle calculations have been investigated to study the adsorption of the molecules (SO2, CO, NH3, CO2, NO2, and NO) on the surface of mono boron (B) B-doped and dual B-doped graphene sheets to explore their potential applications as sensors. Our findings indicate that the adsorption of (CO and NH3) on B-doped graphene and (CO and ...

in this paper we propose and simulate a new heterostructure mesfet, called δ-doped ldd hmesfet. to improve carrier velocity in vicinity of the source in channel of gaas mesfet, one can replace source with alxga 1-x as. by increasing al content, discontinuity of hetero-interface could be increased. therefore, the velocity increases in the low field. however, increasing al mole fraction in excess...