The Effects of Lattice Vibrations on Molecule-Surface Interactions

晶格振动对分子-表面相互作用的影响

• 批准号: 9877007
• 负责人: Bret Jackson
• 金额: $ 32.7万
• 依托单位: University of Massachusetts Amherst
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1999
• 资助国家: 美国
• 起止时间: 1999-04-01 至 2005-12-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9877007&HistoricalAwards=false
• 关键词: Effects; Lattice; Vibrations; Molecule; Surface

Bret Jackson of the University of Massachusetts is supported by the Theoretical and Computational Chemistry Program to pursue theoretical studies of molecule-surface interactions. He will develop and implement techniques to efficiently describe the molecular coordinates and the strong coupling to the lattice in the dissociative adsorption of deuterium, methane, and nitrogen to metal surfaces. Rigorous formulations of gas-metal scattering at finite temperature will be explored, as well as dissociation probability and dynamics of surface reactions, and the nature of sticking and trapping.Studies of molecule-surface interactions form the basis of our understanding of such important processes as catalysis and semiconductor manufacture. A full comparison between theory and detailed experiments is complicated by the coupling between the scattering molecule and the lattice. This interaction is responsible for gas-solid energy transfer and sticking, as well as the temperature dependence of surface reactions and diffusion. Time dependent quantum mechanical methods are being developed to accurately describe and predict these processes.

马萨诸塞州大学的布雷特杰克逊得到理论和计算化学项目的支持，从事分子表面相互作用的理论研究。 他将开发和实施技术，以有效地描述分子坐标和强耦合到氘，甲烷和氮的解离吸附到金属表面的晶格。 本课程将探讨有限温度下气体-金属散射的严格公式，以及表面反应的解离几率和动力学，以及粘附和捕获的性质。分子-表面相互作用的研究构成了我们理解催化和半导体制造等重要过程的基础。 由于散射分子和晶格之间的耦合，理论和详细实验之间的全面比较变得复杂。 这种相互作用是负责气-固能量传递和粘附，以及表面反应和扩散的温度依赖性。 与时间相关的量子力学方法正在发展，以准确地描述和预测这些过程。