چكيده به لاتين
The tendency of scientists to reduce electrical equipment and densities of integrated circuits has led to a new field of science called molecular electronics. Molecular electronics is a subset of nanotechnology that examines the application and character of molecules as components of electronic devices. Among the molecules that have attracted a lot of attention in recent years, are biological molecules, and in particular the DNA molecule. These molecules have many features, such as variety and breadth, low cost of their construction, self-assembly and molecular recognition. Theoretical recognition of the biological behavior of biological molecules, and in particular the DNA molecule, can pave the way for a proper understanding of how to make molecular artifacts. In the meantime, one of the software used on the basis of the density functional theory for the study of such molecules is SIESTA. In this study, using SIESTA software, the density of states and energy gaps of two pairs of adenine-thymine and guanine-cytosine bases was investigated once without considering the electrodes, and again considering the electrodes on both sides of them. Then, using a TRANSIESTA software, by applying different voltages to the two electrodes adhering to the pair of bases, we examined the electrical transport and plotted the current-voltage diagram for the desired systems.
Keywords: Watson_Crick base pair, DNA molecule, SIESTA, TRANSIESTA, density functional theory.
