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The equilibrium geometries and electronic structures for a series of single-wall carbon nanotubes (SWCNTs) modified with phenylene were studied using the density functional theory (DFT) at the B3LYP/6-31G(d) level. Of the four configurations of the phenylene-modified SWCNTs, the v-configuration in which the bond is perpendicular to the main axis of the SWCNT is the most thermodynamically stable. The increase in radii of the modified SWCNTs generally leads to a decrease in the energy gaps. The first absorptions in the electronic spectra of the modified SWCNTs compared with those in the electronic spectra of pristine SWCNTs are basically red-shifted. The chemical shifts of bridged carbon atoms connected with phenylene in the v-configuration are shifted downfield relative to those of the pristine SWCNTs. The aromaticity of the rings in SWCNTs is improved owing to the addition of phenylene.

Electronic structures and spectroscopic regularities of phenylene-modified SWCNTs