A DFT study of interaction Cd+2 ions with the pristine, 3Al-doped on (6,0) zigzag Boron nitride nanotube
Publish place: 20th Iranian Chemical Congress
Publish Year: 1397
نوع سند: مقاله کنفرانسی
زبان: English
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شناسه ملی سند علمی:
IRANCC20_356
تاریخ نمایه سازی: 28 اردیبهشت 1398
Abstract:
In the present project we study the effects of adsorption Cd+2 ion on the surface pristine and 3Al atoms doped (6,0) zigzag BNNTs. From optimized structures, the adsorption energy, HOMO-LUMO orbital and other quantum molecular descriptors: electronic chemical potential (μ), global hardness (η), electrophilicity index (ω), energy gap (Egap), global softness (S), and electronegativity (χ) of the nanotubes are calculated by using DFT theory. The results indicate that the adsorption energy of all studied models is negative and is favourable in view of thermodynamic approach. The computational results indicate that the bond length and bond angle of nanotube after adsorption Cd+2 alter significantly from original values. On the other hand the 3Al doped decrease the values of adsorption energy. The gap energy and global hardness of Cd+2&BNNTs decrease significantly from original state and so the conductivity and reactivity of system increase from original state.
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Authors
M. Rezaei-Sameti
Department of Physical Chemistry, Faculty of Science, Malayer University, Malayer, ۶۵۱۷۴, Iran
Fahimeh Chobin
Department of Chemistry, Faculty of Science Payame Noor University, Hamedan, Iran
M. Barandishe Naghibi
Department of Physical Chemistry, Faculty of Science, Malayer University, Malayer, ۶۵۱۷۴, Iran