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
تعداد صفحه
3
كليدواژه
Density Functional Theory , Sodium Iodide , Clusters , Time , Dependent Density Functional Theory , Optical Properties
سال انتشار
1395
عنوان كنفرانس
نوزدهمين سمينار شيمي فيزيك ايران
زبان مدرك
انگليسي
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.
كشور
ايران
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