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

الموضوعات : Journal of Physical & Theoretical Chemistry

Morteza Keshavarz ¹ (Department of Chemistry, Shahreza Branch, Islamic Azad University, Shahreza, Iran)

تاريخ الإرسال : 17 الأحد , جمادى الأولى, 1444 تاريخ التأكيد : 15 السبت , رمضان, 1443 تاريخ الإصدار : 02 الأربعاء , ذو القعدة, 1443

الکلمات المفتاحية: Aluminum nitride Nanotubes, Adsorption, Density functional theory, Tyrosine drug,

ملخص المقالة :

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).

المصادر:

• Government of westen Australia, Nanotechnology, J.worksafe.5 (2011) 1-6.


• A. Segal, Semiemprical Methods of Electronic Structure Calcalations. 44 (2009)101-104.


• Kim, Y. Choi, S. M. Lee, J. T. Park, B. Kim,Y. H.Lee, The Effect if Gas Adsorption in the field Emission Mechanism of carbon Nanotubes, J. AM. Chem. SOC. 124 (2002) 9906-9911.


• Kawai, Y. Miyamoto, Chirality-dependent C-C bond breaking of carbon nanotubes by cyclo-addition of oxygen molecule, Chem. Phys. Lett. 453 (2008) 256-261.


• Beheshtian, M. Kamfiroozi, R. Bagheri, A. Ahmadi, Theoretical study of hydrogen adsorption on the B12P12 fullerene-like nanocluster, J.Comput Mater. Sci. 54 (2012) 115-118.


• Y. Zhu, S. M. Lee, Y. H. Lee, T. Frauenheim, Adsorption and desorption of an O2 molecule on carbon nanotubes, J. Phys. Rev. Lett. 85 (2000) 27-57.


• H. Jhi, S. G. Louie, M. L. Cohen, Electronic Properties of Oxidized Carbon Nanotubes, J. Phys. Rev. Lett. 85 (2000) 1710.


• Leon, F. Jalbout, A. Basiuk, A. Vladimir, SWNT–amino acid interactions: A theoretical study, J. Chem. Phys. Lett., 457 (2008) 185–190.


• Giannozzi, R. Car, G. Scoles, Oxygen adsorption on graphite and nanotubes, J. Chem. Phys., 118 (2003) 1003-1006.