Charge transfer and physisorption mechanism between tosylate , pyrimidine and the surfaces of nanocopper (Cu ) and (Cu ) utilizing algorithms of (DFT)
DOI:
https://doi.org/10.32792/jeps.v13i4.374Keywords:
Physisorption, DFT, DOS, HOMO(Highest Occupied Molecular Orbital), LUMO (Lowest Unoccupied Molecular Orbital), Symmetry, ContoursAbstract
Abstract:
The physisorption procedure and charge transfer phenomena are very important features in surface physics, it contribute to many of important applications in solid state physics. Density functional theory (DFT) with the package of Gaussian 09 at the basis set LanL2Dz, B3LYP level has been utilized to attain the geometrical nanostructure, density contour maps, infrared spectra, electrostatic potential, LUMO energy, HOMO energy, energy band gap, electron affinity, ionization potential, density of states, dipole moment and the polarizability for the geometrical nanostructures (Cu9) ,(Cu10) , (Cu9-OTS) ,(Cu9-Pyrimidine). Calculations of the geometrical nanostructure (Cu10-OTS) has been accomplished at the basis set 6-31G , but the calculations of the geometrical nanostructure (Cu10- Pyrimidine) has been accomplished at basis set LanL2MB. The interactions between the tosylate (OTS) and the nanocopper surface leads to charge transfer phenomena. The interaction between pyrimidine and the nanocopper surface leads to physisortion phenomena. Charge transfer phenomena and physisorption precedures demonstrate apparently in the pictures of contour density maps. Calculations of the energy band gap of the pure geometrical nanostructure (Cu9) and (Cu10) show that the value of energy gap of those nanostructures is pioneering in the manufacture of the electronic devices. Calculations of the ionization energy and electron affinity disclosure the best geometrical
nanostructure to endow the electrons in an interaction, so the calculations disclosure the best geometrical nanostructure to acquire the electrons in an interaction. Calculations of dipole moment and polarizability disclosure the largest dipole moment and the highest activity geometrical nanostructure in the research under the treatise. Physisorption procedure and charge transfer phenomena make all hybrid geometrical nanostructures have the symmetry C1 . Physisorption phenomena makes some geometrical nanostructures have anti-ferromagnetic features, but it makes other geometrical nanostructures loses the anti-ferromagnetic feature.
References
W. Lu and C. M. Lieber, “Nanoelectronics from the bottom up,” Nanosci. Technol. A Collect. Rev. from Nat. Journals, pp. 137–146, 2009, doi: 10.1142/9789814287005_0014.
R. Waser and M. Aono, “Nanoionics-based resistive switching memories,” Nanosci. Technol. A Collect. Rev. from Nat. Journals, pp. 158–165, 2009, doi: 10.1142/9789814287005_0016. [3] L. Kronik and N. Koch, “Electronic properties of organic-based interfaces,” Mrs Bull., vol. 35, no. 6, pp. 417–421, 2010.
N. Koch, N. Ueno, and A. T. S. Wee, Physics of Organic Semiconductors Surface and Interfacial Forces Electrical Characterization of Organic Electronic Materials and Devices Surface Design : Applications Low Molecular Weight Organic in Bioscience and Semiconductors N. [5] F. S. Tautz, “Structure and bonding of large aromatic molecules on noble metal surfaces: The example of PTCDA,” Prog. Surf. Sci., vol. 82, no. 9–12, pp. 479–520, 2007.
Y. Xu et al., “Space-charge transfer in hybrid inorganic-organic systems,” Phys. Rev. Lett., vol. 111, no. 22, p. 226802, 2013.
M. H. N. Assadi and D. A. H. Hanaor, “Theoretical study on copper’s energetics and magnetism in TiO2 polymorphs,” J. Appl. Phys., vol. 113, no. 23, p. 233913, 2013.
T. Van Mourik and R. J. Gdanitz, “A critical note on density functional theory studies on rare-gas dimers,” J. Chem. Phys., vol. 116, no. 22, pp. 9620–9623, 2002.
S. Entanglement and S. It, “Physical Review Letters [2, 3, 4],” vol. 62, no. 1, pp. 10–13, 2013.
S. Grimme, “Semiempirical hybrid density functional with perturbative second-order correlation,” J. Chem. Phys., vol. 124, no. 3, p. 34108, 2006.
S. Jack, “An Introduction to Theoretical Chemistry. Salt Lake City, Utah,” Univ. Utah, Chem. Dep., 2000.
J. Simons, “An Introduction to Theoretical Chemistry, Salt Lake City, Utah, University of Utah,” Chem. Dep., 2000.
R. G. Parr and Y. Weitao, “Aspects of atoms and molecules,” in Density-functional theory of atoms and molecules, Oxford University Press, 1994.
A. Karton, “Quantum mechanical thermochemical predictions 100 years after the Schrödinger equation,” in Annual Reports in Computational Chemistry, Elsevier, 2022, pp. 123–166.
D. B. Cook, Handbook of computational quantum chemistry. Courier Corporation, 2005. [16] L. Czepirski, M. R. Balys, and E. Komorowska-Czepirska, “Some generalization of Langmuir adsorption isotherm,” Internet J. Chem., vol. 3, no. 14, pp. 1099–8292, 2000.
M. Qi, Y. Kang, Y. Xu, Z. Wulabieke, and J. Li, “A novel rheological high pressure die- casting process for preparing large thin-walled Al–Si–Fe–Mg–Sr alloy with high heat conductivity, high plasticity and medium strength,” Mater. Sci. Eng. A, vol. 776, p. 139040, 2020.
J. J. Quinn and K.-S. Yi, Solid state physics: principles and modern applications. Springer Science & Business Media, 2009.
J. Michel, “Introduction to Copper and Copper Alloys CDA Mission,” no. May, 2013. [20] J. Shi, J. Dertouzos, A. Gafni, D. Steel, and B. A. Palfey, “Single-molecule kinetics reveals signatures of half-sites reactivity in dihydroorotate dehydrogenase A catalysis,” Proc. Natl. Acad. Sci., vol. 103, no. 15, pp. 5775–5780, 2006.
D. Bálint and L. Jäntschi, “Comparison of molecular geometry optimization methods based on molecular descriptors,” Mathematics, vol. 9, no. 22, p. 2855, 2021.
J. Zhang and T. Lu, “Efficient evaluation of electrostatic potential with computerized optimized code,” Phys. Chem. Chem. Phys., vol. 23, no. 36, pp. 20323–20328, 2021. [23] A. G. Borisov, A. K. Kazansky, and J. P. Gauyacq, “Resonant charge transfer in ion-metal surface collisions: Effect of a projected band gap in the H^-Cu (III) system,” Phys. Rev. B-, vol. 59, pp. 10–935, 1999.
A. J. Camargo, K. M. Honório, R. Mercadante, F. A. Molfetta, C. N. Alves, and A. B. F. da Silva, “A study of neolignan compounds with biological activity against Paracoccidioides brasiliensis by using quantum chemical and chemometric methods,” J. Braz. Chem. Soc., vol. 14, pp. 809–814, 2003.
K. Mohsin, “AL Khaykanee1, H. Ibrahim Aboud,” Int. J. Pure Appl. Sci. Technol, vol. 15, no. 1, pp. 1–13, 2013.
M. Miar, A. Shiroudi, K. Pourshamsian, A. R. Oliaey, and F. Hatamjafari, “Theoretical investigations on the HOMO–LUMO gap and global reactivity descriptor studies, natural bond orbital, and nucleus-independent chemical shifts analyses of 3-phenylbenzo [d] thiazole-2 (3 H)-imine and its para-substituted derivatives: Solvent and substituent effects,” J. Chem. Res., vol. 45, no. 1–2, pp. 147– 158, 2021.
M. L. Jabbar, “Some electronical properties for Coronene-Y interactions by using density functional theory (DFT),” J. Basrah Res., vol. 44, no. 1, 2018.
H. Kim and H. J. Choi, “Thickness dependence of work function, ionization energy, and electron affinity of Mo and W dichalcogenides from DFT and GW calculations,” Phys. Rev. B, vol. 103, no. 8, p. 85404, 2021.
A. Kokalj, “On the alleged importance of the molecular electron-donating ability and the HOMO–LUMO gap in corrosion inhibition studies,” Corros. Sci., vol. 180, p. 109016, 2021. [30] R. M. Silverstein and G. C. Bassler, “Spectrometric identification of organic compounds,” J. Chem. Educ., vol. 39, no. 11, p. 546, 1962.
Y. Mei, N. Yang, and W. Yang, “Describing polymer polarizability with localized orbital scaling correction in density functional theory,” J. Chem. Phys., vol. 154, no. 5, 2021.
Haidar Mohammed and Abdul Jalil, ―Study of The Effects of Some Organic Monomers on The Electronic Structure For C20 Cage Fullerene,‖ J. kerbala Univ., vol. 1, no. The first scientific conference for the Faculty of Science, 2013.
A. M. Ali, “Investigations of some antioxidant materials by using density functional and semiempirical theories,” P. hD. Thesis, Univ. Basrah, Coll. Sci. Dep. Phys., 2009.
P. S. Sindhu, Fundamentals of Molecular Spectroscopy. New Age International, 2006. [35] Y. Öhrn, Elements of molecular symmetry. John Wiley & Sons, 2000.
M. O. Ali, Elementary solid state physics: principles and applications. Addison-Wesley publishing company, 1993.
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