The Si, Ge, Sn, Pb doped (6,3) Chiral single-walled carbon nanotubes: A computational study

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• 作者：Mohammad Reza Zardoost ; Behnam Dehb ; i
• 关键词：NMR ; Nanotube ; Dipole moment
• 刊名：Physica E
• 出版年：2013
• 出版时间：December, 2013
• 年：2013
• 卷：54
• 期：Complete
• 页码：226-232
• 全文大小：3000 K

文摘

Electronic structure properties including bond lengths, bond angles, dipole moments (¦Ì), energies, band gaps, NMR parameters of the isotropic and anisotropic chemical shielding parameters for the sites of various atoms were calculated using the density functional theory for Si, Ge, Sn, Pb doped (6,3) Chiral single-walled carbon nanotubes (SWCNTs). The calculations indicated that average bond lengths were as: Pb3C>Sn3C>Ge3C>Si3C>C3C. The dipole moments for Si, Ge, Sn, Pb doped (6,3) Chiral single-walled carbon nanotubes structures show fairly large changes with respect to the pristine model.