in this research dft/b3lyp method has been employed to investigate the geometrical structures,relative stabilities, and electronic properties of cun (n=3–10) clusters for clarifying the effect of sizeon the properties. through a careful analysis of the successive binding energies, second-orderdifference of energy and the highest occupied-lowest unoccupied molecular orbital energy gaps as afunct...

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...