CAREER: Theoretical studies of optical properties of molecules near metal nanostructures

大学公园的宾夕法尼亚州立大学的Lesse詹森获得了化学系理论、模型和计算方法项目的职业奖的支持，以开发理论方法和分子模拟策略，用于理解金属纳米结构附近分子的光学性质。PI将量子力学与电动力学相结合，模拟了分子-金属体系的光学性质，阐明了表面增强拉曼散射（Sers）的机理。该技术是目前唯一能够同时检测和识别单个分子的方法。DNA检测和化学和生物战的早期检测是这种实验技术广泛影响的例子。这种新的理论方法弥合了电子定域分子的量子力学描述与电子离域金属纳米结构的电动力学描述之间的差距。在这个建议中的方法，使分子的准确描述，明确的处理分子-金属耦合，和现实的描述具有复杂形状的金属纳米结构。一个系统的计划，以了解不同的增强机制和它们之间的协同作用，提出了建立一个统一的描述Sers的期望。更广泛的影响的努力联合收割机结合国家的最先进的方法，将从根本上推进Sers的理解，这将是广泛分布，并纳入包，如NWChem和ADF。纳米光学模拟器是一个可视化模块，将集成到各种教育平台中，其开发将促进纳米科学的基本概念，培养对科学计算和可视化的兴趣，并鼓励年轻科学家从事纳米技术职业。

Lesse Jensen of the Pennsylvania State University, University Park is supported by a CAREER award from the Theory, Models and Computational Methods Program in the Chemistry Division to develop theoretical approaches and molecular simulation strategies for understanding optical properties of molecules near metal nanostructures. The PI bridges quantum mechanics with electrodynamics descriptions to simulate optical properties of molecule-metal systems and elucidate the mechanisms for surface-enhanced Raman scattering (SERS). This technique is currently the only method capable of detecting and identifying simultaneously a single molecule. DNA detection and early detection of chemical and biological warfare are examples of the broad implications of this experimental technique. The novel theoretical methodology bridges the gap between quantum mechanics descriptions of electronically localized molecules with the electrodynamics descriptions of electronically delocalized metal nanostructures over many nanometers. The approaches in this proposal enable accurate descriptions of molecules, explicit treatment of molecule-metal coupling, and realistic descriptions of metal nanostructures with complex shapes. A systematic plan to understand the different enhancement mechanisms and the synergy between them is put forward with the expectation of establishing a unified description of SERS.Broader impact efforts combine state-of-the-art methods that will fundamentally advance the understanding of SERS, which will be distributed broadly and incorporated in packages such as NWChem and ADF. The development of the nano-optics simulator, a visualization module to be integrated in a variety of educational platforms, will promote essential concepts in nanoscience, foster interests in scientific computing and visualization, and encourage young scientists to pursue careers in nanotechnology.