A study of carbon nanotubes energetics using orbital free method in the frame-work of the density functional theory
( Pp. 29-36)

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:
Dependence of the binding energy of carbon atoms in nanotubes on the tube diameter is studied. The full-electron orbital free modeling method, developed by us in the framework of the density functional theory, was used for calculation of the binding energy. Nanotubes of limited lengths with the armchair ends were investigated. The tube diameter D, was varied from 0,68 nm up to 1,50 nm; numbers of included atoms were changed from 80 up to 320. Three sets of tubes were studied: the tube length was 0,87 nm in the first set, 1,36 nm in second set, and 1,86 nm in the third set. For the first set the energy minimum (-7.50 eV) was found at Dmin = 1,22 nm, for the second set (-7.62 eV) at Dmin = 1.00 nm, and for the third set (-8.01 eV) at Dmin = 1.06 eV.
How to Cite:
Zavodinsky V.G., Gorkusha O.A., (2020), A STUDY OF CARBON NANOTUBES ENERGETICS USING ORBITAL FREE METHOD IN THE FRAME-WORK OF THE DENSITY FUNCTIONAL THEORY. Computational Nanotechnology, 3: 29-36. DOI: 10.33693/2313-223X-2020-7-3-29-36
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Keywords:
quantum modeling, density functional theory, orbital-free approach, carbon nanotubes.