EFFECT OF THE CALCULATION METHOD AND THE BASIS SET ON THE STRUCTURE AND ELECTRIC PROPERTIES OF (4,4) CARBON NANOTUBES WITH DIFFERENT LENGTHS AND OPEN ENDS
E.V. Butyrskaya, S.A. Zapryagaev, L.S. Nechaeva, A.A. Karpushin, E.A. Izmailova
Voronezh State University, Voronezh, Russia
Keywords: квантово-химическое моделирование, углеродные нанотрубки, размерные эффекты, структура углеродных нанотрубок, термодинамические характеристики, электрические свойства, quantum chemical simulation, carbon nanotubes, size effects, structure of carbon nanotubes, thermodynamic characteristics, electric properties
Abstract
The structure and electric properties of open carbon nanotube chirality (4,4), consisting of 5-15 segments, are calculated within four quantum chemical models: AM1, PM3, LSDA/3-21G*, and B3LYP/6-31G. Size effects and the effect of the model choice on the geometry, energy, enthalpy and Gibbs energy of the formation (atomization), Mulliken atomic charges, polarizability, and predicted adsorption properties of nanotubes are discussed.
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