The Interaction of Adenine with Zn12O12 Cluster from Density Functional Theory
Main Article Content
Abstract
Geometries associated energy gap and electronic properties of adenine, DNA base interaction on the ZnO model cluster have been investigated by using density functional theory with the B3LYP exchange-correlation potential and effective core potential (ECP) LanL2DZ basis sets. The most stable interaction characteristics were analysed with respect to the binding energy, frontier orbital, elemental positions. Natural population analysis charge is also examined to understand the associated charge transfer in structures of cluster and complex. In the Zn-N bonding, combination coefficient from atom orbitals of nitrogen is much higher than that of zinc. The corresponding weight for this coefficient is 94.80%. The results of this study can serve as an orientation for the design of composite material in biomedical nanotechnology.
Keywords:
B3LYP/LanL2DZ, binding energy, ZnO cluster, structure of clusters.
References
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[9] S. Dheivamalar and K. B. Banu, A DFT study on functionalization of acrolein on Ni-doped (ZnO)6 nanocluster in dye-sensitized solar cells, Heliyon, 5(12) (2019). https://doi.org/10.1016/j.heliyon. 2019.e02903.
[10] Tooba Afshari and Mohsen Mohsennia, Transition metals doped ZnO nanocluster for ethylene oxide detection: A DFT study, Main Group Metal Chemistry, 42(1) (2019) 113-120. https://doi.org/10.1515/mgmc-2019-0012.
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[12] P.J. Hay, W.R. Wadt, Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg, J. Chem. Phys., 82 (1985) 270–283. https://doi.org/10. 1063/1.448799.
[13] P.J. Hay, W.R. Wadt, Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals, J. Chem. Phys., 82 (1985) 299–310. https://doi. org/10.1063/1.448975.
[14] M.J. Frisch H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, G.A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. Marenich, J. Bloino, B.G. Janesko, R. Gomperts, B. Mennucci, H.P. Hratchian, J.V. Ortiz, A. F. Izma GWT. Gaussian 09, Revision C.01. Gaussian, Inc, Wallingford CT. 2010.
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[16] J.M. Matxain, J.M. Mercero, J.E. Fowler, J.M. Ugalde, Electronic Excitation Energies of ZniOi Clusters, J. Am. Chem. Soc., 125(31) (2003) 9494–9499. https://doi.org/10.1021/ja0264504.
[17] H.Y. Ammar, CH2O Adsorption on M (M = Li, Mg and Al) Atom Deposited ZnO Nano-Cage: DFT Study, Key Eng. Mater., 786 (2018) 384–392. https://doi.org/10.4028/www.scientific.net/ KEM.786.384.
[18] J. Beheshtian, A.A. Peyghan, Z. Bagheri, Adsorption and dissociation of Cl2 molecule on ZnO nanocluster, Appl. Surf. Sci., 258(20) (2012) 8171-8176. https://doi.org/10.1016/j.apsusc.2012. 05.016.
[19] B. Sanyal, A. Mookerjee, Study of the electronic and structural properties of ZnO clusters, Int. J. Mod. Phys. B, 24(17) (2010) 3297–3309. https://doi.org/10.1142/S0217979210052209.