Structural defects on (5,5) single-walled carbon nanotubes: Impact on their electronic properties and chemical reactivity from a DFT perspective

We perform DFT calculations at the HSEh1PBE/6-311G(d,p) level of theory, to evaluate the electronic properties and global chemical reactivity of (5,5) single-walled carbon nanotubes modified with dehydrogenated hydrocarbons (C5, C6, C7, and C8). In all structures (except for pristine case), the nanotubes suffer a geometrical distortion, causing an opening in their diameter. According our results, the structures exhibit electronic behavior semiconductor-like as well as low values of work function; these features are ideal for the design of electronic devices. Moreover, the global quantum parameters reveal that the susceptibility of the proposed structures to charge transfer is improved due to the inclusion of C5 ring, in addition, a possible magnetic behavior. Therefore, our models could be good candidates as sensors or for transport processes mediated by charge transfer.

Automated summary

DFT calculations were performed to evaluate the electronic properties and global chemical reactivity of (5,5) single-walled carbon nanotubes modified with dehydrogenated hydrocarbons. The structures exhibited semiconductor-like electronic behavior and low work function, making them ideal for electronic devices. Additionally, the inclusion of C5 ring improved the charge transfer susceptibility and introduced possible magnetic behavior.