separation and capture of carbon dioxide from the flue gas of power plants in order to reduceenvironmental damages has always been of interest to researchers. in this study, aqueous solution ofmethylamine was used as an absorbent for co2 capture. in order to study this reaction, densityfunctional theory (dft) was employed at the level of b3lyp/6-311++g(d,p) by using theconductor-like polarizabl...

in this work, the structural and electronic properties of folic acid molecule on functionalized (7,0)zigzag single-walled carbon nanotube was studied in gas phase on the basis of density functionaltheory (dft). furthermore, covalent interaction of folic acid with single-walled carbon nanotube wasinvestigated and its quantum molecular descriptors and binding energies were calculated. the dftb3ly...

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...

The influence of correlation effects on the orbital moments for transition metals and their alloys is studied by first-principle relativistic Density Functional Theory in combination with the Dynamical Mean-Field Theory. In contrast to the previous studies based on the orbital polarization corrections we obtain an improved description of the orbital moments for wide range of studied systems as ...

A study of electronic and magnetic properties of an octametallic chromium-based homonuclear molecule Cr8F8(CO2 −C(CH3)3)16 is presented, using density functional theory (DFT) approach and linearized augmented plane wave (LAPW) method with Perdew, Burke and Ernzerhof (PBE) and Becke 3-term correlation (B3LYP) functionals. The exchange coupling parameters between transition metals ions are extrac...

Better oxygen reduction catalysts are needed to improve the efficiency and lower the cost of fuel cells. Metal nanoparticles are good candidates because their catalytic properties can differ from bulk metals. Using density functional theory calculations, we studied the geometric relaxation of metal nanoparticles upon oxygen binding. Because bound oxygen species are intermediates in the oxygen r...

There are many interests to achieve long-range magnetic order in topological insulators of Bi2Se3 or Bi2Te3 by doping magnetic transition metals such as Fe and Mn. The transition metals act as not only magnetic dopants but also electric dopants because they are usually divalent. However, if the doping elements are rare-earth metals such as Gd, which are trivalent, only magnetic moments can be i...