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Orbital-Free Pseudopotential Approach for Simulation of Multi-Atomic Systems with Covalent Bonds

Authors(2) :-Victor Zavodinsky, Olga Gorkusha

We showed that the use of the restriction principle for the interatomic density (following from the Paulie's principle) allows us to describe correctly angular dependences of the interatomic bonding in polyatomic systems in the framework of the orbital-free version of the density functional theory. On the example of the three- and four-atomic clusters of aluminum, silicon, and carbon we show that an orbital-free version of the density functional theory may be used for finding equilibrium configurations of multi-atomic systems with both the metallic and covalent bonding. In particular, the equilateral triangle is favorable for the Al3 cluster; the Si3 trimer is characterized by the isosceles triangle with angles of 80 and 50 degrees, and three atoms of carbon built the linear chain. Calculated equilibrium interatomic distances and the values of binding energy are compared with known data.
Victor Zavodinsky, Olga Gorkusha
Orbital-Free, Density Functional, Covalent Bonding, Angular Bond Dependence
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Publication Details
  Published in : Volume 2 | Issue 3 | May-June 2016
  Date of Publication : 2017-12-31
License:  This work is licensed under a Creative Commons Attribution 4.0 International License.
Page(s) : 244-251
Manuscript Number : IJSRST162368
Publisher : Technoscience Academy
PRINT ISSN : 2395-6011
ONLINE ISSN : 2395-602X
Cite This Article :
Victor Zavodinsky, Olga Gorkusha, "Orbital-Free Pseudopotential Approach for Simulation of Multi-Atomic Systems with Covalent Bonds", International Journal of Scientific Research in Science and Technology(IJSRST), Print ISSN : 2395-6011, Online ISSN : 2395-602X, Volume 2, Issue 3, pp.244-251, May-June-2016
URL : http://ijsrst.com/IJSRST162368