Scattering, Interference, and Motion in Single-Molecule Conductance

单分子电导中的散射、干涉和运动

• 批准号: 0315292
• 负责人: Daniel Neuhauser
• 金额: $ 39.78万
• 依托单位: University of California-Los Angeles
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2003
• 资助国家: 美国
• 起止时间: 2003-07-01 至 2006-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0315292&HistoricalAwards=false
• 关键词: Scattering; Interference; Motion; Single; Molecule

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.

UCLA的Danny Neuhauser得到了理论和计算化学计划的支持，以探索和计算测试量子机械干扰和共振的概念，以便在单分子电导中使用。 他将搜索新的分子，其中可以使用共振和干扰来控制电导率，例如多环芳烃和冠状醚。 他还将探索电导对潜在梯度的响应，特定分子的存在以及两个电压门的影响。 他将开发具有时间依赖性的密度功能理论，并具有吸收边界，以模拟局部响应，时间依赖性极化，耗散以及运动与电导之间的相互作用。各个分子特性和电导率尤其在表征和检测纳米级特性和使用分子作为逻辑轨道的表征和检测方面非常重要。 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，以在单分子水平上进行耦合运动和电导率。