Affiliation:
1. Department of Chemistry, Qaemshahr Branch, Islamic Azad University, P. O. Box 163, Qaemshahr, Iran
2. Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran, Iran
Abstract
Abstract
Electronic structure properties including bond lengths, bond angles, dipole moments (μ), energies, band gaps, nuclear magnetic resonance (NMR) parameters of the isotropic and anisotropic chemical shielding parameters for the sites of various atoms were calculated using density functional theory for C-, Si-, and Ge-doped (6,3) chiral BNNTs. The calculations indicated that average bond lengths were as follows: Ge–N>Si–N>C–N and Ge–B>Si–B>C–B. The dipole moments for C-, Si-, and Ge-doped (6,3) chiral BNNTs structures show fairly large changes with respect to the pristine model.
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy,Mathematical Physics
Cited by
3 articles.
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