شماره ركورد كنفرانس :
3834
عنوان مقاله :
SELECTION OF AN APPROPRIATE COMPUTATIONAL METHOD FOR THE PREDICTION OF ELECTRONIC PROPERTIES OF COPPER NANOCLUSTERS
پديدآورندگان :
Farmanzadeh Davood Department of Physical Chemistry, Faculty of Chemistry, University of Mazandaran, Babolsar, Iran , Abdollahi Tahereh tahere_abdollahi@yahoo.com Department of Physical Chemistry, Faculty of Chemistry, University of Mazandaran, Babolsar, Iran;
كليدواژه :
copper nanoclusters , desity functional theory
عنوان كنفرانس :
نوزدهمين سمينار شيمي فيزيك ايران
چكيده فارسي :
The desity functional theory (DFT) functionals were calibrated with different basis sets including LANL2DZ, 6-31+G*, 6-311+G* and cc-pVTZ in order to calculate the geometry and electronic properties of pure and interacting copper nanoclusters. The accuracy of the DFT calculations was assessed by comparing them with the experimental values as well as MP2 and CCSD(T).The results showed that TPSSTPSS functional of DFT, performed better than all other functionals. The accepted basis sets for the pure and interacting copper nanoclusters were LANL2DZ and “LANL2DZ+aug-cc-pVTZ”, respectively.
