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

E. V. Butyrskaya; S. A. Zapryagaev; L. S. Nechaeva; A. A. Karpushin; E. A. Izmailova

doi:10.1134/S002247661604003X

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

作者: Butyrskaya E.V.¹, Zapryagaev S.A.¹, Nechaeva L.S.¹, Karpushin A.A.¹, Izmailova E.A.¹
隶属关系:
1. Voronezh State University
期: 卷 57, 编号 4 (2016)
页面: 649-657
栏目: Article
URL: https://journals.rcsi.science/0022-4766/article/view/159859
DOI: https://doi.org/10.1134/S002247661604003X
ID: 159859

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详细

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.