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

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.

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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orbital-free approach, all-electron potential, density functional theory, modeling, nanomaterials.