Abstract
Density functional theory (DFT) calculations have been performed to investigate the formations of boron-doped (B-doped) and nitrogen-doped (N-doped) models of representative (5,5) and (8,0) hexagonal silicon nanotubes (SiNTs). The models of study have been optimized and their properties have been evaluated. Total energies, binding energies, energy gaps, dipole moments, bond lengths, and isotropic chemical shieldings have been evaluated to investigate the formations and properties of B-doped and N-doped models of SiNTs. The results indicated that the formations of B-doped models could be preferred for both (5,5) and (8,0) SiNTs. The obtained parameters indicated that the properties for the doped models of the investigated SiNTs are different. Interestingly, the tubular structure of (5,5) SiNTs could be divided into two similar upper and lower parts based on similarities for chemical shieldings of atoms of the parts.
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