Dissipative quantum dynamics and response of adsorbates on solid surfaces

固体表面吸附物的耗散量子动力学和响应

• 批准号: 1011967
• 负责人: David Micha
• 金额: $ 36.7万
• 依托单位: University of Florida
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2010
• 资助国家: 美国
• 起止时间: 2010-08-01 至 2015-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1011967&HistoricalAwards=false
• 关键词: Dissipative; quantum; dynamics; response; adsorbates

The objective of this project is development of new theoretical and computational methods to describe the dissipative dynamics and spectra of localized molecular phenomena at solid surfaces, where electronic excitation and atomic rearrangement are induced by collisions or by light absorption. Phenomena of interest are the photoinduced femtosecond dynamics (transient spectra, electron transfer, charge separation, and currents) of excited electrons at a nanostructured semiconductor surface, and the photoisomerization and photodissociation of an adsorbed cluster. Specific applications include Ag clusters adsorbed on Si surfaces, and systems doped with group III and V elements. The impact of the work includes features fundamental for the design of new materials for photovoltaics and photoelectrodes. Findings are of importance in the utilization of solar energy for electricity and fuels production. The computational methods developed are applicable to the dynamics of electronically excited biomolecules and photobiology (e.g vision, photosynthesis, and radiation damage of tissue). Additionally, these methods are relevant to Raman enhanced spectroscopy of species at surfaces. International conferences are to be organized to integrate research and education of graduate students and to disseminate interdisciplinary research. Research results are incorporated in graduate courses in collaboration with other faculty members at the University of Florida. Mentoring of undergraduate students includes underrepresented groups and training of postdoctoral associates on mathematical aspects of the theory is actively pursued. This award is funded by the Theory Models and Computational Methods program of the Chemistry Division.

该项目的目标是开发新的理论和计算方法来描述固体表面局部分子现象的耗散动力学和光谱，其中电子激发和原子重排是由碰撞或光吸收引起的。感兴趣的现象是纳米结构半导体表面激发电子的光致飞秒动力学（瞬态光谱、电子转移、电荷分离和电流），以及吸附簇的光异构化和光解离。具体应用包括吸附在 Si 表面上的 Ag 簇，以及掺杂 III 族和 V 族元素的系统。这项工作的影响包括光伏和光电极新材料设计的基本特征。研究结果对于利用太阳能进行电力和燃料生产具有重要意义。所开发的计算方法适用于电子激发生物分子的动力学和光生物学（例如视觉、光合作用和组织的辐射损伤）。此外，这些方法与表面物质的拉曼增强光谱相关。组织国际会议以整合研究生的研究和教育并传播跨学科研究。与佛罗里达大学其他教员合作，研究成果被纳入研究生课程。对本科生的指导包括代表性不足的群体，并积极对博士后进行数学理论方面的培训。该奖项由化学部的理论模型和计算方法项目资助。