Document Type : Original Article
Authors
Department of Physics, Amirkabir university of technology, Tehran, Iran
Abstract
Based on density functional theory (DFT) at the B3LYP level, we investigated the interaction of DNA nucleobases with carbon nano-rings in armchair and zigzag shapes. Van der Waals correction was applied to describe the long range term of bipolar interaction. Results indicate that a net electric charge was not transferred between the DNA bases and the carbon nano-rings. This indicates the interaction is of physical type. Outcomes show the following order for the strength of the interaction between the carbon nano-ring (9,9) and the four DNA nucleobases: guanine > adenine > cytosine > thymine. The corresponding order for the zigzag carbon nano-ring (15.0) is adenine ≈ guanine > cytosine > thymine, suggesting carbon nano-ring (9,9) may have a potential to specify the sequencing of DNA.
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