尺寸效应对SiO2纳米管化学屏蔽张量的影响

doi:10.3866/PKU.WHXB20110916

Abstract

Abstract: Finite length SiO₂ nanotubes composed of a three-membered ring (3MR) cross section were investigated by density functional theory. Nuclear magnetic resonance (NMR) results reveal that the isotropic chemical shielding tensor (σ_iso) and anisotropic chemical shielding tensor (Δσ) of the SiO₂ nanotubes oscillate from the terminal end to the intermediate part of the structures with an increase in nanotube lengths, and they tend to reach different stable values. When the length is greater than certain value the σ_iso and Δσ values obtained from the intermediate part of the finite length nanotube can be used for theoretical predictions of long or infinite length nanotubes. Hence, this investigation is a guide for the selection of reasonable finite length nanotubes to model infinite length nanotubes.

Key words: Nanotube, Nuclear magnetic resonance, Isotropy, Anisotropy, Chemical shielding, Size effect

MSC2000:

O641

PU Peng, XU Can, XIE Shu-Yu. Influence of the Size Effect on the Chemical Shielding Tensors of SiO₂ Nanotubes[J].Acta Phys. -Chim. Sin., 2011, 27(09): 2227-2232.

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Influence of the Size Effect on the Chemical Shielding Tensors of SiO₂ Nanotubes

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Influence of the Size Effect on the Chemical Shielding Tensors of SiO2 Nanotubes

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Influence of the Size Effect on the Chemical Shielding Tensors of SiO₂ Nanotubes