najoNanosystems: Physics, Chemistry, MathematicsНаносистемы: физика, химия, математика2220-80542305-7971Университет ИТМО10.17586/2220-8054-2016-7-3-427-432najo-1215Research ArticlePHYSICSФИЗИКАDevelopment of an orbital-free approach for simulation of multi-atomic nanosystems with covalent bondsDevelopment of an orbital-free approach for simulation of multi-atomic nanosystems with covalent bondsZavodinskyV. G.ZavodinskyV. G.

153 Tikhookeanskaya str., 680042 Khabarovsk

153 Tikhookeanskaya str., 680042 Khabarovsk

vzavod@mail.ruGorkushaO. А.GorkushaO. A.

54 Dzerzhinskogo str., 680000 Khabarovsk

54 Dzerzhinskogo str., 680000 Khabarovsk

ogarok@rambler.ruInstitute for Material ScienceРоссияInstitute for Material ScienceRussian FederationInstitute of Applied MathematicsРоссияInstitute of Applied MathematicsRussian Federation20162008202573427432Copyright © Zavodinsky V.G., Gorkusha O.A., 20252025Zavodinsky V.G., Gorkusha O.А.Zavodinsky V.G., Gorkusha O.A.This work is licensed under a Creative Commons Attribution 4.0 License.https://nanojournal.ifmo.ru/jour/article/view/1215

On the example of the three-atomic clusters Al3, Si3, and C3, it is shown that an orbital-free version of the density functional theory may be used for finding equilibrium configurations of multi-atomic systems with both metallic and covalent bonding. The equilibrium interatomic distances, interbonding angles and binding energies are found to be in good agreement with known data.

On the example of the three-atomic clusters Al3, Si3, and C3, it is shown that an orbital-free version of the density functional theory may be used for finding equilibrium configurations of multi-atomic systems with both metallic and covalent bonding. The equilibrium interatomic distances, interbonding angles and binding energies are found to be in good agreement with known data.

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The authors declare that there are no conflicts of interest present.