Molecular Structures of ZnO by Aggregates of Atoms and Interaction of Two Monolayers


  •   Cristian Eduardo García-López

  •   Irineo-Pedro Zaragoza Rivera

  •   Benjamín Vargas-Arista

  •   Verónica Estrella-Suarez


The first-principles calculations are useful for determining electronic and structural properties for a model that simulates a material composed of atomic clusters of ZnO through the analysis of interaction energies and charge distribution. The two-dimensional structural form of ZnO aggregates shows regularly flat hexagons obtained in models of 6, 27 and 54 atoms of Zinc and Oxygen. The structure of a three-dimensional system was determined by dynamics calculations by using the interaction of a pair of monolayers consisting of 108 atoms and as a result, a cage structure was formed from a cluster of Zn54 and O54 identifying only bond atoms at the ends that promote the union of monolayers. The stable structure shows modifications of the atomic bonds in whose centers hexagonal rings prevailed and at the arrangements of the end of triangles, squares, pentagons and even rings of 10 and 11 atoms were obtained. Atomic positions and charge distribution were analyzed based on the methodology used Density Functional Theory (DFT), with the becke88-LYP exchange and correlation functional.

Keywords: Cluster ZnO, DFT, Molecular Dynamics, Nanostructures


E. G. Lewars andd P. Yates; Computational Chemistry, 1st ed. Kluwer Academic Publishers New York, Boston, Dordrecht, London, Moscow, 2004, pp 81- 157

V Petukhov, J Stoemenos, J Rothman, A Bakin, A Waag; “Interpretation of transport measurements in ZnO-thin films” Applied Physics A,pp 1-8 June 2010

J Tiekun, W Weimin, D Yanling, L Fei, F Zhengyi; Controlling Growth of ZnO Nanostructures Via A Solution Route Journal of Wuhan University of Technology-Mater. Sci. Ed. pp 249-253 Apr. 2009

Y Zhang, F Zhu, J Zhang, L Xia, “Converting Layered Zinc Acetate Nanobelts to One-dimensional Structured ZnO Nanoparticle Aggregates and their Photocatalytic Activity Nanoscale” Res Lett (2008) 3: pp 201–204 June

J.Y. Lao, J.Y. Huang, D.Z. Wang, Z.F. Ren, D. Steeves, B. Kimball, W. Porter; “ZnO nanowalls” Appl. Phys. A 78, 539–542 November 2003

H Emrah, P Hiralal, D Kuo, B Parekh, G Amaratunga, and M Chhowalla; “Flexible organic photovoltaics from zinc oxide nanowires grown on transparent and conducting single walled carbon nanotube thin films” J. Mater. Chem., pp 1-9 November 2008

H Zhou, G Fang, N Liu, X Zhao; “Ultraviolet photodetectors based on ZnO nanorods-seed layer effect and metal oxide modifying layer effect” Zhou et al. Nanoscale Research Letters pp 1-6 June 2011,

H. C. Onga, A. X. E. Zhu; “Dependence of the excitonic transition energies and mosaicity on residual strain in ZnO thin films” Applied Physics Letters pp 941-943 FEBRUARY 2002

W. Cheng, P. Wu, X. Zou, and T. Xiao; “Study on synthesis and blue emission mechanism of ZnO tetrapodlike nanostructures” American Institute of Physics, pp 1-4 September 2006.

J. Hu and B. C. Pan; “The optical and vibrational properties of dominant defects in undoped ZnO: A first-principles study” American Institute of Physics, pp 1-5 April 2009.

T. Okada, B.H. agung, Y Nakata; “ZnO nano-rods synthesized by nano-particle-assisted pulsed-laser deposition” Appl. Phys. A 79, pp 1417–1419 July (2004)

C.Y. Tsay, K. S. Fan, C. Chen, J. M. Wu, C. M. Lei; “Effect of preheating process on crystallization and optical properties of sol-gel derived ZnO semiconductor thin films” J Electroceram October (2011) pp 23–27

V.V. Zalamai, V.V. Ursaki, I.M Tiginyanu, A. Burlacu, E. V. Rusu C. Klingshirn, J. Fallert, J. Sartor, H. Kalt; “Impact of size upon lasing in ZnO microtetrapods” Appl Phys B: pp 215–222. (2010)

A. Abdel Aal, S. A. Mahmoud, A. K. Aboul; “Sol–Gel and Thermally Evaporated Nanostructured Thin ZnO Films for Photocatalytic Degradation of Trichlorophenol,” Nanoscale Res Lett pp 627–634 March 2009

F. K. Farhan, Z. A. Ramadhan, and Widad A. A. Hussein; “Thermal Properties of UPE-PMMA Blend Reinforced by ZnO Nanoparticles” EJERS, European Journal of Engineering Research and Science Vol. 2, No. 7, pp 1-3 July 2017

D. Pratap, “Singh Synthesis and Growth of ZnO Nanowires Science of Advanced Materials” Vol. 2, pp 245 - 272 May 2014.

H. S. Bhatti, Atul Gupta, N. K.Verma, S. Kuma, “Optical characterization of ZnO nanobelts” J Mater Sci: Mater Electron pp 281–285 September, 2005

Z. Fan, and J. G. Lu; “Zinc Oxide Nanostructures: Synthesis and Properties” Journal of Nanoscience and Nanotechnology Vol.5, pp 1–13, July 2015

Z. Dai, A. Nurbawono, A. Zhang, M. Zhou, Y. P. Feng, G. W. Ho, and C. Zhang, “C-doped ZnO nanowires: Electronic structures, magnetic properties, and a possible spintronic device” The Journal of Chemical Physics 134, pp 1-5 March 2011

A. D. Becke. “Density-functional exchange-energy approximation with correct asymptotic behavior” Phys. Rev A38, pp 3098 september 1988

C lee, W Yang, and R. G. Part, “Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density” Phys. Rev. B 37, pp 785 – January1988.


Download data is not yet available.


How to Cite
García-López, C., Rivera, I.-P., Vargas-Arista, B. and Estrella-Suarez, V. 2019. Molecular Structures of ZnO by Aggregates of Atoms and Interaction of Two Monolayers. European Journal of Engineering and Technology Research. 4, 10 (Oct. 2019), 162-166. DOI: