Scientific-technical journal


In this work, we investigated the geometric structure of small neutral copper clusters with low energy using the MD (Molecular Dynamics) method. When calculating the processes of interatomic interaction, we used a potential EAM (Embedded-atom method). A computer model of Cun (n = 2-13) clusters has been created. The geometric shapes of the Cu2, Cu3, Cu4, Cu5, Cu6, Cu7, Cu8, Cu9, Cu10, Cu11, Cu12, and Cu13 clusters have been studied and the structural parameters (Cu-Cu bond distance) have been calculated. The results obtained in the computer model were compared with the experimental results.

First Page


Last Page




  1. A.M. Rasulov, N.I. Ibroximov. Clusters Deposition on Surface an Atomic Scale Study by Computer Simulation Method. Journal of App. Math. And Phys., 7, 2303-2314, 2019. http://dx.doi.org/10.4236/jamp.2019.710156
  2. M. Böyükata, J.C. Belchior. Structural and energetic analysis of copper clusters: MD study of Cun (n = 2-45). J. Braz. Chem. Soc., Vol. 19, No. 5, 884-893, 2008. https://doi.org/10.1590/S0103-50532008000500012
  3. И.В. Талызин. Молекулярно-динамическое исследование термодинамических и кинетических аспектов плавления и кристаллизации металлических наночастиц. 2019, С.36-39 .http://www.dslib.net/fiz-xim/molekuljarno-dinamicheskoe-issledovanie-ermodinamicheskih-i-kineticheskih-aspektov.html
  4. M.P. Allen, D.J. Tildesley. Computer Simulation of Liquids. Published to Oxford Scholarship, 2017, С. 78-82. https://doi.org/10.1093/oso/9780198803195.001.0001
  5. Murray S. Daw, M. I. Baskes. Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals. J. Phy. Rev., Vol 29, No 12, 6443-6453, 1984. https://doi.org/10.1103/PhysRevB.29.6443
  6. Е.В. Богатиков, Л.А. Битюцкая, А.Н. Шебанов. Моделирование нанокластеров методом молекулярной динамики. Издательско-полиграфический центр Воронежского государственного университета, С.10-24, 2013.
  7. Michael P. Allen. Introduction to Molecular Dynamics Simulation. Computational Soft Matter, John von Neumann Institute for Computing, NIC series Vol. 23, pp. 1-28, 2004. http://hdl.handle.net/2128/6175
  8. K. Jug, B. Zimmermann. Structure and stability of small copper clusters. J. Chem. Phy., Vol 116, No 11, 2002. https://doi.org/10.1063/1.1436465
  9. M. Kabir, A. Mookerjee, A.K. Bhattacharya. Copper clusters: electronic effect dominates over geometric effect. Eur. Phys. J. D 31, 477-485, 2004. https://doi.org/10.1140/epjd/e2004-00142-y
  10. Ch.G. Li, Zi.G. Shen, Y.F. Hu, Ya.N. Tang, W.G. Chen, B.Z. Ren. Insights into the structures and electronic properties of Cun+1μ and CunSμ (n=1-12; μ=0, ±1) clusters. Scientific Reports 7 (1), 2017. https://doi.org/10.1038/s41598-017-01444-6
  11. https://docs.lammps.org/Manual.html
  12. https://chemapps.stolaf.edu/jmol/docs/



To view the content in your browser, please download Adobe Reader or, alternately,
you may Download the file to your hard drive.

NOTE: The latest versions of Adobe Reader do not support viewing PDF files within Firefox on Mac OS and if you are using a modern (Intel) Mac, there is no official plugin for viewing PDF files within the browser window.