شماره ركورد كنفرانس :
3834
عنوان مقاله :
THEORETICAL STUDY ON THE ADSORPTION OF CARBON DIOXIDE MOLECULE ON NEUTRAL SODIUM IODIDE CLUSTERS (NaI)n (n = 1–10)
پديدآورندگان :
Taqi Jafari Mohammad mchemtux@gmail.com Department of Chemistry, Isfahan University of Technology; , Tavakol Hossein Department of Chemistry, Isfahan University of Technology
كليدواژه :
Density , Functional Theory , Sodium Iodide , Clusters , Carbon Dioxide Adsorption , Carbon Dioxide Activation
عنوان كنفرانس :
نوزدهمين سمينار شيمي فيزيك ايران
چكيده فارسي :
A systematic theoretical study of stoichiometric clusters (NaI)n (n = 1–10) is performed using the Density functional theory (DFT) calculations. The structures obtained are discussed. The binding energy has been decomposed in contributions which allow for an intuitive interpretation. Some electronic properties like ionization potentials and electronic energy levels are also studied. Natural bonding orbital (NBO) calculations used to explore various adsorption sites and configurations for carbon dioxide on these clusters.
