| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5416550 | Journal of Molecular Structure: THEOCHEM | 2010 | 5 Pages |
Abstract
The properties of boron (B)-doped models of representative (4, 4) armchair and (6, 0) zigzag silicon carbide nanotubes were investigated by density functional theory (DFT) calculations of chemical shielding (CS) parameters. The calculated results indicated that by B-doping of Si atom of armchair SiCNT, the CS parameters of C atoms only detect the effects but by B-doping of C atom, the CS parameters of both Si and C atoms detect the effects of doping. The CS parameters of both Si and C atoms detect notable changes by B-doping of either Si or C atoms of zigzag SiCNT. The role of electron receptor of B atom was more significant for the structure of (6, 0) SiCNT in which C atom is doped by B atom.
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Authors
Maryam Mirzaei, Mahmoud Mirzaei,