A N Enyashin et al 2007 Nanotechnology 18 245702 doi:10.1088/0957-4484/18/24/245702
A N Enyashin1,2, S Gemming3 and G Seifert1
Show affiliationsThe stability and electronic properties of complexes of 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 the 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.
87.85.Qr Nanotechnologies-design
Issue 24 (20 June 2007)
Received 10 December 2006, in final form 19 February 2007
Published 25 May 2007
A N Enyashin et al 2007 Nanotechnology 18 245702
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