شماره ركورد كنفرانس
3834
عنوان مقاله
THE HOMO-LUMO, AIM, MEP STUDY OF THE EFFECTS OF 1Ca AND 2Ca DOPED ON MgONTS
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
تعداد صفحه
2
كليدواژه
MgONTs , DFT , Ca , 2Ca , doped , MEP
سال انتشار
1395
عنوان كنفرانس
نوزدهمين سمينار شيمي فيزيك ايران
زبان مدرك
انگليسي
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.
كشور
ايران
لينک به اين مدرک