شماره ركورد كنفرانس :
3834
عنوان مقاله :
Geometrical and Optical Benchmarking of (NaI)nNa+ (n = 1–10) Clusters: A Density Functional Study
پديدآورندگان :
Jafari Mohammad Taqi 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 , Time , Dependent Density Functional Theory , Optical Properties
عنوان كنفرانس :
نوزدهمين سمينار شيمي فيزيك ايران
چكيده فارسي :
The optical properties of singly charged nonstoichiometric (NaI)nNa+ (n=1–10) cluster ions were investigated theoretically. The ground state and several low-lying isomers are identified and described. The ground state and several low-lying isomers are identified and described for these clusters. The binding energies, highest-occupied and lowest-unoccupied molecular orbital gaps have been obtained for all the clusters.
