adsorption of nh3 and h2o molecules on pristine and b–doped al12n12 nano–cage was investigated using density functional theory, by means of b3lyp and x3lyp functionals. both nh3 and h2o molecules were found to bind to an al atom of al12n12 via chemisorption, releasing energies ranging from –1.48 to –1.53 and –1.16 to –1.22 ev, respectively. the binding energies of x3lyp functional are somewhat ...

the spectroscopic properties of the 2,2,6,6-tetramethyl-piperidine-1-oxyl (tempo) radicalderivatives of the fullerene (c60) were theoretically investigated. the ground state optimizedstructures of the radical adducts of the fullerene were calculated by using dft (b3lyp) with 6-31g(d) level. it was concluded that a 6-6 ring junction of c60 moiety generally covalently links to thepiperidine ring ...

enaminones are those structures made up three various functional groups including carbonyl, alkeneand amine groups which arelocated along with each other in a conjugate fashion. these compoundsare of much attention due to special characteristics and numerous applications. in the paper, sixvarious enaminone structures were theoretically optimized and after concluding, were compared withequivalen...

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 present work, we have calculated the electronic properties including density of states (dos) and electron density for gan, inn and in wurtzite phase for x=0.5. the study is based on density functional theory (dft) with full potential linearized augmented plane wave method (fp-lapw) by generalized gradient approximation (gga-pbesol) for calculating electronic properties. in this report we con...

the fullerene structures of c20cage and bowl,c20h10 and their n-doped structures as c20cage nh,c20bowl nh, c20h10nh, c20h10n and their isomers are optimized using the mpw1pw91/6-31g level of the theory. magnetic shielding tensors of 14n and 13c atoms are calculated by the same level of the theory. results show that doping an n atom on fullerenes affects differently on the chemical shielding of ...

objective(s): first-principles calculations have been carried out to investigate the interaction of aspirin molecule with nitrogen-doped tio2 anatase nanoparticles using the density functional theory method in order to fully exploit the biosensing capabilities of tio2 particles. methods: for this purpose, we have mainly studied the adsorption of the aspirin molecule on the fivefold coordinated ...

In a recent paper, Bourchard et al. [1] proposed the block sum transformation, a method intended as an alternative to the discrete Fourier transform (DFT), with application to the analysis of excited vibrations of linear systems. In this note, we mention the existence of a number of alternative algorithms for the computation of the DFT, and show that the block sum transformation is equivalent t...

This paper gives a summary of basic concepts of density-functional theory (DFT) and its use in state-of-the-art computations of complex processes in condensed matter physics and materials science. In particular we discuss how microscopic growth parameters can be determined by DFT and how on this basis macroscopic phenomena can be described. To reach the time and length scales of realistic growt...