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Center for Nonlinear Studies |
Future generations of electronic devices will have the dimensions ofmolecular size. The ability to control the transport properties of single molecules will have a major impact on this promising technology. Azobenzene molecule has been proposed recently as a component of a light-driven molecular switch. This molecule has two stable conformations in its ground state: cis and trans. The molecule can be converted from one conformation to the other by photo-excitation. Previous calculations showed that the trans conformation has a con- siderably higher conductance than the cis conformation. In this work, we study the effects of chemical substituents on the electron transport properties of azobenzene. The effects of such substituents are crucial in predicting structures that may have optimized properties with slightly different chemical structures. We use aluminum nano-wires as leads and connect the molecule via -CH2SH linkers to function as an electronic device. The transport properties are calculated using first principles methods that combine non-equilibrium Green’s function (NEGF) technique with density functional theory (DFT).
Host: Sergei Tretiak, T-1