شماره ركورد كنفرانس :
4865
عنوان مقاله :
The Influence of Li Atoms on Electronic and Structural Properties of Silicon Carbide Nano sheets.
پديدآورندگان :
Roohi H lotfichemist@yahoo.com University of Guilan , Lotfi T hrouhi@gmail.com University of Guilan
كليدواژه :
band gap , basis set , dipole moment , DFT , DOS
عنوان كنفرانس :
بيست و دومين كنفرانس ملي شيمي فيزيك ايران
چكيده فارسي :
In this work, influence of Li atoms on electronic and structural properties of SiC nanosheets was investigated by means of M06-2X and B3LYP functionals and 6-31+G(d) basis set. The optimized structures, binding energies, band gap energies, dipole moments, DOS (density of states) of complexes were calculated.
