شماره ركورد كنفرانس :
3961
عنوان مقاله :
The effects of Ge-doped on the interaction cyanide ion on the surface of (8,0) zigzag Aluminium phosphide nanotube :A fist principle study
پديدآورندگان :
Rezaei-Sameti M. mrsameti@malayeru.ac.ir Department of Physical Chemistry, Faculty of Science, Malayer University, Malayer , PAHLEVANI MARYAM , Moradi Fatemeh Malayer University
كليدواژه :
AlPNTs , DFT , CN adsorption , Ge , doped
عنوان كنفرانس :
سومين همايش ملي تكنولوژي هاي نوين در شيمي، پتروشيمي و نانو ايران
چكيده فارسي :
In the presented paper, we investigated the effects of Ge doped on the interaction of cyanide ion on the surface of Aluminium phosphide nanotube. For this means, we considered 16 models for adsorption CN ion on the outer and inner surface of nanotube. The adsorption energy, Quantum parameters, NMR, DOS and natural bonding orbitals analysis are calculated. The calculated results demonstrate that the adsorption energy cyanide is in range −85to –132.1 Kcal/mole.The results reveal that AlPNTs is a good candidate to adsorb of CN ion
