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Abstract
Abstract Density functional theory (DFT) was employed to study the shielding effect of carbon nanotubes on NMR chemical shifts of various adsorbates. NMR chemical shifts of adsorbates inside/outside carbon nanotubes (CNTs) were calculated using the gauge-including-atomic-orbital (GIAO) method. Our calculations show parabolic correlation between NMR chemical shift and the distance (R) between CNT and adsorbate. In addition, we have found that there exists a negative region compared to free gases. The shielding effect is more pronounced for adsorbates inside CNT than outside; hence, this finding would certainly be useful for spectroscopic identification of species adsorbed inside or outside of CNT.
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