Quantum Dynamics in Particle Interactions with Atomically Flat and Nano-Structured Surfaces

粒子与原子平面和纳米结构表面相互作用的量子动力学

• 批准号: 0653624
• 负责人: Uwe Thumm
• 金额: --
• 依托单位: Kansas State University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2007
• 资助国家: 美国
• 起止时间: 2007-06-01 至 2011-02-28
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0653624&HistoricalAwards=false
• 关键词: Quantum; Dynamics; Particle; Interactions; Atomically

The proposed work is divided into two parts. The first part consists in the developmentof density functional models and their efficient numerical implementation with the goal ofproviding effective surface potentials for at and nano-structured surfaces that reproduceto the extent possible the known surface electronic structure, including surface states,image states, and the position of band gaps for specific crystal orientations. In thesecond part of the proposed work, these potentials will serve as input for the dynamicalinvestigation of electron exchange between a projectile and the surface. Technically,this part will be based on the direct numerical integration of the one electron timedependent Schreodinger equation on a three dimensional numerical grid, usingwavepacket propagation

拟议的工作分为两个部分。第一部分包括密度泛函模型的发展及其有效的数值实现，其目标是为纳米结构表面提供有效的表面电势，尽可能地再现已知的表面电子结构，包括表面态、图像态和特定晶体取向的带隙位置。在第二部分的工作中，这些潜在的将作为输入的动力学调查之间的电子交换弹丸和表面。在技术上，这一部分将基于在三维数值网格上的单电子含时Schreodinger方程的直接数值积分，使用波包传播