DNA-wrapped Carbon Nanotubes


DNA-wrapped Carbon Nanotubes

Enyashin, A. N.; Gemming, S.; Seifert, G.

The stability and electronic properties of the associates of the single-walled carbon nanotubes wrapped by homopolymeric single-stranded DNA molecules (CNT@DNA) are considered using a quantum mechanical density-functional tight-binding method (DFTB). A phenomenological model of the CNT@DNA formation energy depending on the nanotube radii is developed, which shows that the decoration of a CNT by a few DNA chains leads to a high water solubility of CNT@DNA. Pyrimidine-based DNAs are found to be more effective to wrap the CNTs than other DNAs. The densities-of-states of the CNT@DNA complexes are close to the superposition of those of the “free” components with some additional states below Fermi level. The band gap in a hybrid CNT@DNA system is determined by the competition between the Fermi levels of the “free” DNA and CNT. In a few specific cases a considerable charge transfer from the DNA to the CNT was observed, combined with an additional gain in the CNT@DNA formation energy.

Keywords: Nanotube; CNT; DNA; DFT; tight-binding

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Publ.-Id: 9550