the electronic and structural properties of pristine and carbon doped (c-doped) boron nitride nano-ribbons(bnnrs) have been studied employing density functional theory (dft) calculations. total energies, gapenergies, dipole moments, and quadrupole coupling constants (qcc) have been calculated in the optimizedstructures of the investigated bnnrs. the results indicated that the stability and gap ...

despite a spate of interest in the study of the introductions of scholarly articles, thefocal genre of knowledge construction, research is yet to reach conclusive answers onthe nature of this genre. thus, the present study analyzed research articleintroductions, aiming to explore how the process of knowledge construction isachieved by iranian and international writers of english research articl...

density functional theory (dft) calculations were performed to investigate the effects of a carbon nanotube (cnt) on the properties of the fluorouracil (f-uracil) anticancer drug. to achieve the purpose, a molecular model including both of f-uracil and cnt molecules was created to represent the cnt@f-uracil compound. the optimized parameters indicated that the new compound could show new proper...

based on two-dimensional plane stress and bifurcation functional from hill's general theory in polar coordinate the critical condition for elastic wrinkling of the flange of a circular blank ( the wave number in the flange and wrinkled area) during the deep-drawing process are obtained analyticaly to improve the previous given results. in this analytical study, the elastic limitation of the mat...

ground state geometries have been computed using density functional theory (dft) at b3lyp/6-31g(d,p) level of theory. the excitation energies and spectroscopic parameters have been computed using long range corrected (lc) hybrid functional by time dependent density functional theory (tddft) with lc-blyp level of theory. the polarizable continuum model (pcm) has been used for evaluating bulk sol...

The structure of fluids confined by planar walls is studied using density functional theory. The density functional used is a generalized form of the hypernetted chain (HNC) functional which contains a term third order in the density. This term is chosen to ensure that the modified density functional gives the correct bulk pressure. The proposed density functional applied to a Lennard-Jones...

density functional theory (dft) based calculations have been performed to examine the relaxations of tautomers of 4–hydroxy–6–methylpyridin–2(1h)–one (mpo), as a representative of pyridinone derivatives, at the fullerene (c60) surfaces. optimized molecular properties including energies, dipole moments and atomic scale quadrupole coupling constants (cq) have been evaluated to investigate the str...

the adsorption of a number of amino acids on a defected single-walled carbon nanotube (swcnt) isinvestigated by using the density-functional theory (dft) calculations. the adsorption energies andequilibrium distances are calculated for various configurations such as amino acid attaching to defectsites heptagon, pentagon and hexagon in defective tube and also for several molecular orientationswi...

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