پديدآورندگان :
Rezaei-Sameti Mehdi mrsameti@malayeru.ac.ir Department of Physical Chemistry, Faculty of Science, Malayer University, Malayer, Iran; , Chehardoli Fariba Department of Physical Chemistry, Faculty of Science, Malayer University, Malayer, Iran , M. Mirzaei Department of Physical Chemistry, Faculty of Science, Malayer University, Malayer, Iran , Zamanian Fatemeh Department of Physical Chemistry, Faculty of Science, Malayer University, Malayer, Iran
كليدواژه :
MgONTs , DFT , Ca , 2Ca , doped , MEP
چكيده فارسي :
The aims of this research is to investigate the effects of 1Ca and 2Ca atoms doped electrical, structural and conductivity of magnesium oxide nanotube (MgONTs). The geometrical structures of all consider configuration models are optimized by using B3LYP/6-31G (d,P) level of DFT theory. In the DOS
spectrum Egap is in the range of 4.13 to 4.434 eV. With doping one and two Ca atoms the gap energy
decreases significantly from original values. Due to donor electron effect of Ca atom the charge density, ESP (electron spin potential), and NMR parameters of nanotube increase significantly from pristine state.
