A computational study of atomic oxygen-doped silicon carbide nanotubes

作者：Mirzaei Maryam; Mirzaei Mahmoud

来源：Journal of Molecular Modeling, 2011, 17(3): 527-531.

DOI：10.1007/s00894-010-0751-3

• Chemical shielding
• Electronic structure
• Oxygen doping
• Silicon carbide nanotube

We investigated the properties of atomic oxygen-doped (O-doped) models of representative (6,0) and (4,4) silicon carbide nanotubes (SiCNTs) by density functional theory (DFT) calculations of isotropic and anisotropic chemical shielding (CS) parameters of Si-29, O-17 and C-13 atoms for the optimized structures. The calculated parameters indicated the effects of O-doping on the electronic environments of the first neighboring atoms of the doped sites. Comparing the results of the zigzag and armchair models also indicated that the latter model detects more effects of the O-doping than the former one.

• 出版日期2011-3