Web Release Date: November 15,
Adsorption of Adenine and Thymine and Their Radicals on Single-Wall Carbon Nanotubes
and
Department of Physics, University of South Florida, Tampa, Florida 33620, and Department of Physics of Biological Systems, Institute of Physics, National Academy of Sciences of Ukraine, Prospect Nauki 46, Kiev, Ukraine 03028
Received: June 1, 2007
In Final Form: September 17, 2007
Abstract:
The adsorption of adenine, thymine, and their radicals on the surfaces of metallic and semiconducting single-wall carbon nanotubes are studied by local density approximation within density functional theory. The energies
and equilibrium distances for several configurations are obtained after relaxation of the entire system. The
changes of the molecular bonds and angles before and after adsorption are also calculated. We find that all
molecules are physisorbed due to the interaction of their 
-orbitals and the -orbitals of the nanotubes. The
electronic structure of both metallic and semiconducting nanotubes is not changed significantly upon adsorption,
and thus only small changes in the carbon nanotube properties are expected. The results from these studies
can be used as a model of DNA interaction with the surfaces of carbon nanotubes.
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