The Physics Society of Iran Iranian Journal of Physics Research 1682-6957 22 4 2023 02 20 Theoretical investigation of using armchair and zigzag ‎carbon nano rings for DNA sequencing based on density ‎functional theory Theoretical investigation of using armchair and zigzag ‎carbon nano rings for DNA sequencing based on density ‎functional theory 879 897 3333 10.47176/ijpr.22.4.51450 FA Eshagh Khodaparast Siyahmazgi Department of Physics, Amirkabir university of technology, Tehran‎, Iran Mohammad Qasemnazhand Department of Physics, Amirkabir university of technology, Tehran‎, Iran 0000-0003-4300-1620 Farah Marsusi Department of Physics, Amirkabir university of technology, Tehran‎, Iran 0000-0002-2269-386X Journal Article 2022 05 04 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. 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. DNA sequencing Carbon Nano Ring density functional theory binding energy Van-Der-Waals correction https://ijpr.iut.ac.ir/article_3333_2be9bd7a3434f7038ca27d1918de58bd.pdf