Energetics and Elastic Properties of Large Nano-objects: Orbital-free Approach on the Basis of the Density Functional Theory
( Pp. 11-17)

More about authors
Zavodinsky Victor G. doktor fizikomatematicheskih nauk, professor; veduschiy nauchnyy sotrudnik
Institute of Applied Mathematics of the Russian Academy of Sciences
Khabarovsk, Russian Federation Gorkusha Olga A. kandidat fizikomatematicheskih nauk; starshiy nauchnyy sotrudnik
Institute of Applied Mathematics of the Russian Academy of Sciences
Khabarovsk, Russian Federation
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Abstract:
Cohesive energy Ecoh and bulk modulus B of large nanosystems Cn, Sin, Aln и Tin, were calculated in the workframe of the all-electron version of the orbital-free approach on the basis of the density functional theory: number of atoms n was varied up to 4096 for carbon and silicon, 23 328 for aluminum, and 2662 for titanium. Nanosystems were taken as fragments of corresponding crystals. It was found that Ecoh and B tend to their values known for bulk materials. Therefore, it was convincingly shown that our orbital-free approach could be used successfully for study mechanical properties of large nanosystems.
How to Cite:
Zavodinsky V.G., Gorkusha O.A., (2021), ENERGETICS AND ELASTIC PROPERTIES OF LARGE NANO-OBJECTS: ORBITAL-FREE APPROACH ON THE BASIS OF THE DENSITY FUNCTIONAL THEORY. Computational Nanotechnology, 2: 11-17. DOI: 10.33693/2313-223X-2021-8-2-11-17
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Keywords:
orbital-free approach, all-electron potential, density functional theory, modeling, nanomaterials.