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Поиск по журналу

Журнал структурной химии

2014 год, номер 4

DISILINE-DOPED BORON NITRIDE NANOTUBES: A COMPUTATIONAL STUDY

S. Arshadi1, A.R. Bekhradnia2,3, E. Mohammadi1, A. Asghari1
1Payame Noor University, PO Box 19395-3697, Tehran, Iran
chemistry_arshadi@yahoo.com
2Pharmaceutical Sciences Research Center, Mazandaran University of Medical Sciences, Sari, Iran
reza_bnia@yahoo.com
3RGothenburg University, Gothenburg, Sweden
Ключевые слова: DFT, Disiline, GIAO, chemical shielding, IGAIM, isotropic, anisotropic
Страницы: 664-670
Подраздел: ТЕОРИЯ СТРОЕНИЯ МОЛЕКУЛ И ХИМИЧЕСКОЙ СВЯЗИ

Аннотация

The properties of the electronic structure of the Disiline-doped boron nitride nanotubes (Disiline-BNNTs) are investigated by a density functional theory (DFT) calculation. The structural forms are firstly optimized and the CS tensors calculated. Subsequently, the chemical-shielding isotropic (CS I) and chemical shielding anisotropic (CS A) parameters are found. The shielding values of boron (B) and nitrogen (N) atoms were calculated by Gauge-Including Atomic Orbital (GIAO), Continuous Set of Gauge Transformations (CSGT) and Individual Gauges for Atoms in Molecules (IGAIM) methods, using B3LYP/6-311+G*. The B3LYP level of theory with IGAIM was the best method to evaluate the theoretical chemical shifts for studied models. The results reveal a significant effect of Disiline doping on the chemical shielding tensors at the sites of those 11B and 15N nuclei located in the nearest neighborhood of the Disiline-doped ring. Furthermore, the values of dipole moments and HOMO-LUMO gaps change in the Disiline-doped models in comparison with the original pristine model.
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