Physical chemistry
Mahdi Rezaei Sameti; Fateme Ataeifar
Volume 6, Issue 3, pp. 218-324, Serial No. 20 , July 2018, , Pages 280-292
Abstract
In this research, the effects of HCN adsorption on the surface of the pristine, Ge, P, and GeP doped boron nitride nanotube (BNNTs) are investigated by using density function theory at the B3LYP/6–31G(d, p) level of theory. At the first step, we consider different configurations for adsorbing HCN ...
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In this research, the effects of HCN adsorption on the surface of the pristine, Ge, P, and GeP doped boron nitride nanotube (BNNTs) are investigated by using density function theory at the B3LYP/6–31G(d, p) level of theory. At the first step, we consider different configurations for adsorbing HCN molecule on the surface of BNNTs. The optimized models are used to calculate the structural, electrical, NQR parameters and quantum descriptors such as global hardness, global softness, electrophilicity, gap energy, Fermi level energy, electronic chemical potential, and electronegativity of BNNTs/HCN complex. Inspection of results demonstrates that with doping Ge impurity the sensivity of BNNTs for adsorbing HCN molecule increase significantly from original values. The adsorption of HCN molecule on the surface of Ge-doped is more stable and favourable than other those models. With adsorbing of HCN gas and doping of Ge and GeP the NQR, quantum molecular descriptors and molecular orbital energies of the nanotube alter significantly from original state. On the other hand the electrophilicity index of E model is more than those other models.
Nanochemistry
Mahdi Rezaei Sameti; Nina Alisafarzadeh
Volume 2, Issue 3, pp. 162-231, Serial No. 4 , July 2014, , Pages 209-221
Abstract
The aim of this research is studying the effects of Ge-doped on CO adsorption on the outer and inner surfaces of (6, 0) zigzag model of boron nitride nanotube (BNNTs) by using DFT theory. For this purpose, eight models of CO adsorption on the surfaces of BNNTs are considered. At first step, all structures ...
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The aim of this research is studying the effects of Ge-doped on CO adsorption on the outer and inner surfaces of (6, 0) zigzag model of boron nitride nanotube (BNNTs) by using DFT theory. For this purpose, eight models of CO adsorption on the surfaces of BNNTs are considered. At first step, all structures were optimized at B3LYP and 6-31G (d) standard base set and then the electronic structure, adsorption energy, HOMO - LUMO orbitals, gap energy, quantum molecular descriptors, and NQR parameters were determined. The bond lengths neighborhood sites of Ge-doped of BNNTs at all models were increased and the bond angles decreased. The small adsorption energy value and large interaction distance show that the adsorption of CO on BNNTs is weakly physical adsorption due to weak Van der Waals interaction. Our calculated results show that the adsorption of CO on the surface of undoped models is more favorable than Ge-doped models. The NQR parameters of the first layer in all the models are larger than those other layers.
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