density functional theory (dft) calculations were performed to investigate the properties of planar, tubular and conical forms of silicon nanostructures. the evaluated parameters including averaged bond lengths, binding energies, gap energies and dipole moments were then evaluated for the optimized models of study. the results indicated that the bond lengths between silicon atoms are different ...

we have investigated the electronic structure and thermodynamic properties of supercell of the
-al2o3 by first-principles calculation in framework of density functional theory (dft) and full potential linearized augmented plane wave (fp-lapw) with generalized gradient approximation (gga) and by quasi-harmonic debye model. our calculated value for direct band gap of α-al2o3 is 7.2 ev which is v...

graphyne and graphdiyne families of flat carbon (sp2/sp) networks with high degrees of π-conjunction are attracting much attention due to their promising electronic, optical, and mechanical properties. in the present investigation we have studied the structural, mechanical, electrical and optical properties of halogenated graphdiyne and graphyne. the optical spectra of pure and halogenated stru...

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 ...

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...

This study draws on Systemic Functional Linguistics and Cognitive Theory to explore genre blending in Amos 5. It demonstrates that 5 is both a plausibly cohesive coherent text, the text made up of sub-sections identifiably distinct genres prophetic literature.