Scattering, Interference, and Motion in Single-Molecule Conductance

加州大学洛杉矶分校的丹尼诺伊豪泽是由理论和计算化学计划的支持，探索和计算测试量子力学干涉和共振的概念，可能用于单分子电导。 他将寻找新的分子类别，其中共振和干扰可以用来控制导电性，如多环烃和冠醚。 他还将探索电导对电位梯度的响应，特定分子的存在以及两个电压门的影响。 他将发展具有吸收边界的含时密度泛函理论，以模拟局部响应、含时极化、耗散以及运动和电导之间的相互作用。单分子性质和电导率在表征和检测纳米级性质以及将分子用作逻辑门方面可能非常重要。 这里正在开发的方法将有助于理解和应用纳米尺度上的化学，开发逻辑电路，并设计改进的传感器和方法，用于在单分子水平上耦合运动和导电性。

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.