Investigation Adsorption Tyrosine on Surface Single Walled Aluminum –Nitride and Doped-Si Aluminum-Nitride

محورهای موضوعی : Journal of Physical & Theoretical Chemistry

Morteza Keshavarz ¹

1 - Department of Chemistry, Shahreza Branch, Islamic Azad University, Shahreza, Iran

تاریخ دریافت : 1401/09/20 تاریخ پذیرش : 1401/01/27 تاریخ انتشار : 1401/03/11

کلید واژه: Aluminum nitride Nanotubes, Adsorption, Density functional theory, Tyrosine drug,

چکیده مقاله :

In this study, adsorption behavior of a tyrosine molecule on the external surface of Aluminum nitride Nanotubes and aluminum nitride which have seen with one silica atom by using Density Functional theory (DFT) has been studied. We can mention the optimized energy, NMR, NBO, changes in bond length from calculated parameters in this study in the gas phase and solvent phase. Bond energy shows that adsorption of the molecule on the aluminum nitride nanotube hybrid by silica atom is better than pure aluminum nitride nanotube and it can be proved, according to the results of NMR, NBO. The software used in this calculation, software Gauss view are Gaussian. According to results of a seen aluminum nitride nanotube with a silica atom that can be used in transferring of molecule tyrosine. Obtained energy for transferring tyrosine molecule is by aluminum nitride nanotube (-9554.0617 hartree) and energy for transferring tyrosine molecule is by a seen aluminum nitride nanotube with a silica atom (-9554.123 hartree).

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