Abstract
The structure and electrical properties of open carbon nanotube with 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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Translated from Zhurnal Strukturnoi Khimii, Vol. 57, No. 4, pp. 688-696, May-June, 2016.
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Butyrskaya, E.V., Zapryagaev, S.A., Nechaeva, L.S. et al. Effect of the calculation method and the basis set on the structure and electrical properties of (4,4) carbon nanotubes with different lengths and open ends. J Struct Chem 57, 649–657 (2016). https://doi.org/10.1134/S002247661604003X
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DOI: https://doi.org/10.1134/S002247661604003X