A study of carbon nanotubes energetics using orbital free method in the frame-work of the density functional theory


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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.

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作者简介

Victor Zavodinsky

Institute of Applied Mathematics of the Russian Academy of Sciences

Email: vzavod@mail.ru
Ph.D, Dr. Sci. (Phys.-Math.), Professor; leader-researcher; Editorial Board member for the Computational nanotechnology Khabarovsk, Russian Federation

Olga Gorkusha

Institute of Applied Mathematics of the Russian Academy of Sciences

Email: o_garok@rambler.ru
Cand. Sci. (Phys.-Math.); senior researcher at the Khabarovsk Department of Institute of Applied Mathematics Khabarovsk, Russian Federation

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