STUDY OF STRUCTURAL AND ELECTRONIC PROPERTIES OF (ZnO)n (n=10÷30) NANOCLUSTERS USING QUANTUM CHEMICAL METHODS
Abstract
Quantities such as the structural stability of (ZnO)n (n = 1035) clusters of different geometric configuration, charge transfer effect, electron density distribution in the molecule, distance between atoms and bond angles, and electrophilic index of clusters were calculated. According to it, when the number of atoms in (ZnO)n nanoclusters is increased from 10 to 35, the bond energy (Eb) increases from 40.273 kcal/mol to 71.823 kcal/mol, and the electrophilic index (ώ) increases from 5.16 eV to 7.48 eV. Also, when changing from n = 10 to n = 35 in cluster isomers with different geometric structures, the energy value of the highly occupied region HUMO and the empty molecular region LUMO decreases from 4.42 eV to 3.70 eV, and the width of the forbidden region between them is found to increase from 0.29 nm to 0.68 nm
References
Wang B, Nagase S, Zhao C. Structural growth sequences and electronic properties of zinc oxide clusters (ZnO)n (n= 2-18) // The Journal of Physical Chemistry C. – 2007. – V. 111. – №. 13. – P. 4956-4963.
Sanyal B., Mookerjee A. Study of the electronic and structural properties of ZnO clusters //International Journal of Modern Physics B. – 2010. – V. 24. – №. 17. – P. 3297-3309.
Bovhyra R. Ab initio study of structural and electronic properties of (ZnO)n “Magical” nanoclusters n=(34, 60) // Nanoscale Research Letters. – 2017. – V. 12. – №. 1. – P. 1-6.
Venhryn Y. I. Obtaining, structure and gas sensor properties of nanopowder metal oxides // Materials Today: Proceedings. – 2021. – V. 35. – P. 588-594.
Al-Sunaidi A. A. Structures of zinc oxide nanoclusters: as found by revolutionary algorithm techniques //The Journal of Physical Chemistry C. – 2008. – V. 112. – №. 48. – P. 18860-18875.
Hilal I. H., Jabbar R. H., Jabbar S. J. Structural properties of aluminum doped with zinc oxide (ZnO) nanoparticle theoretical study by Gaussian 09 program // IOP Conference Series: Earth and Environmental Science. – IOP Publishing, 2021. – V. 722. – №. 1. – P. 012027.
Shastri R. Quantum Chemical Studies on ZnmOn (m+n= 2–8) Even Nanocluster’s Stability //Quantum. – 2015. – P. 2. – №. 11.- P. 94-101.
Cheng X., Li F., Zhao Y. A DFT investigation on ZnO clusters and nanostructures //Journal of Molecular Structure: THEOCHEM. – 2009. – P. 894. – №. 1-3. – P. 121-127.
Martins R. M. S. Characterization of mesoporous ZnO:SiO2 films obtained by the sol–gel method //Thin Solid Films. – 2010. – V. 518. – №. 23. – P. 7002-7006.
Uzokov J. R., Mukhamadiev N. K. Sorption characteristics of mesoporous composite SiO2·TiO2 // Central asian journal of medical and natural sciences. – 2021. – V. 2. – №. 5. – P. 494-498.
Uzokov J. R., Mukhamadiev N. K. Sorption Characteristics Of The Mesoporous Sorbents Based On Tetraethoxysilane And Titanium Oxide //European Journal of Molecular & Clinical Medicine. – 2020. – V. 7. – №. 07. – P. 656-660.
Diyarov A. A. et al. Synthesis of mesoporous sorbents on the basis of Al2O3 and their textural characteristics //Central asian journal of medical and natural sciences. – 2022. – V. 3. – №. 3. – P. 511-518.
Sanakousar M. F. Efficient photocatalytic degradation of crystal violet dye and electrochemical performance of modified MWCNTs/Cd-ZnO nanoparticles with quantum chemical calculations //Journal of Hazardous Materials Advances. – 2021. – V. 2. – P. 100004.
Chandiramouli R., Sriram S., Balamurugan D. Quantum chemical studies on (ZnO)n/(NiO)n heterostructured nanoclusters //Molecular Physics. – 2014. – V. 112. – №. 1. – P. 151-164.
Šarić A., Despotović I., Štefanić G. Alcoholic solvent influence on ZnO synthesis: a joint experimental and theoretical study //The Journal of Physical Chemistry C. – 2019. – V. 123. – №. 48. – P. 29394-29407.
Hadipour N. L., Ahmadi Peyghan A., Soleymanabadi H. Theoretical study on the Al-doped ZnO nanoclusters for CO chemical sensors // The Journal of Physical Chemistry C. – 2015. – V. 119. – №. 11. – P. 6398-6404.
Ahmad Siddiqui S., Abdullah M. M. Quantum Chemical Study of Fe Doped ZnO Nanoclusters // Micro and Nanosystems. – 2013. – V. 5. – №. 1. – P. 14-21.
Sriram S., Chandiramouli R., Thayumanavan A. Quantum chemical studies of nitrogen substitution on ZnO nanoclusters stability //Adv. Mater. Lett. – 2015. – V. 6. – №. 5.
Srinivasaraghavan R. Quantum chemical studies on CdO nanoclusters stability // Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. – 2013. – V. 102. – P. 242-249.
Ovsiannikova L. Model and properties of fullerene-like and wurtzite-like ZnO and Zn (Cd) O clusters // Acta Physica Polonica A. – 2012. – V. 122. – №. 6. – P. 1062-1064.
Cheng X., Li F., Zhao Y. A DFT investigation on ZnO clusters and nanostructures // Journal of Molecular Structure: THEOCHEM.– 2009. – V.894.– №. 1-3.– P.121-127.
Zhao M. Design and energetic characterization of ZnO clusters from first-principles calculations // Physics Letters A. – 2007. – V. 372. – №. 1. – P. 39-43.
Freeman C. L. Graphitic nanofilms as precursors to wurtzite films: theory //Physical review letters. – 2006. – V. 96. – №. 6. – P. 066102.
Perdew J. P., Burke K., Ernzerhof M. Generalized gradient approximation made simple //Physical review letters. – 1996. – V. 77. – №. 18. – P. 3865.
Perdew J. P., Burke K., Ernzerhof M. Generalized gradient approximation made simple // Physical review letters. – 1996. – V. 77. – №. 18. – P. 3865.
Park Y. S. et al. Exciton spectrum of ZnO // Physical review. – 1966. – V. 143. – №. 2. – P. 512.
Paukku Y., Michalkova A., Leszczynski J. Quantum-chemical comprehensive study of the organophosphorus compounds adsorption on zinc oxide surfaces // The Journal of Physical Chemistry C. – 2009. – V.113. – №. 4. – P. 1474-1485
