Scattering, Interference, and Motion in Single-Molecule Conductance

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Danny Neuhauser of UCLA is supported by the Theoretical and Computational Chemistry Program to explore and computationally test the concepts of quantum mechanical interference and resonance for possible use in single molecule conductance. He will search for new classes of molecules in which resonances and interference can be used to control conductivity, such as polycyclic hydrocarbons and crown ethers. He will also explore the response of the conductance to potential gradients, the presence of specific molecules, and the effects of two voltage gates. He will develop time-dependent density functional theory with absorbing boundaries to model local response, time-dependent polarization, dissipation, and the interplay between motion and conductance.Single-molecule properties and conductivity in particular are potentially very important in characterizing and detecting nano-level properties and in using molecules as logic gates. The methodologies under development here will aid in understanding and applying chemistry on nano-scales, developing logic circuits, and devising improved sensors and approaches for coupling motion and conductivity on a single-molecule level.