Chemisorption on Metal Surfaces via Density Functional Theory Embedding of Ab Initio Finite Cluster Calculations

通过密度泛函理论嵌入从头算有限簇计算的金属表面化学吸附

• 批准号: 9527882
• 负责人: Emily Carter
• 金额: $ 34.82万
• 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: 1996
• 资助国家: 美国
• 起止时间: 1996-03-15 至 2000-02-29
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9527882&HistoricalAwards=false
• 关键词: Chemisorption; Metal; Surfaces; via; Density

The Theoretical and Computational Chemistry program is supporting a research effort where a hybrid electronic structure technique will be developed by Prof. E.A. Carter of UCLA that first utilizes density functional theory to obtain an accurate electron density distribution for a metal, which then is used (along with its corresponding orbital representation) to provide a set of Coulomb and exchange operators that describe the interaction of the infinite metal surface and bulk crystal with a chemisorption region (composed of a few metal atoms and an adsorbed molecule). The chemisorption region is then described using a local multireference configuration interaction method in the presence of the embedding Coulomb and exchange field derived from density functional theory. The goal is to develop and test this hybrid DFT/CI method, with the hope that it will provide the most accurate means yet of studying chemisorption on metal surfaces from first principles theories. A new theory involving a mixture of quantum chemistry and solid state physics techniques will be developed. The theory utilizes quantum physics known for its accuracy in describing metals and quantum chemistry known for its accuracy in describing metal-molecule chemical bonds. These taken together are expected to provide the most accurate means yet of modelling chemical reactions that occur on metal surfaces. Many important industrial technologies rely on such reactions and it is hoped that the new theory will help optimize such technologies further.

理论和计算化学计划支持 研究工作，其中混合电子结构技术将由 E.A.教授卡特的加州大学洛杉矶分校，第一次利用密度泛函理论， 获得金属的精确电子密度分布，然后使用 （沿着其对应的轨道表示）以提供一组 描述无限金属相互作用的库仑和交换算符 具有化学吸附区（由少量金属组成 原子和吸附分子）。 化学吸附区域然后使用 一种局部多参考配置交互方法， 嵌入库仑场和交换场。 的 我们的目标是开发和测试这种混合DFT/CI方法，希望它能提供迄今为止研究金属化学吸附的最准确的方法 第一原理理论的表面。 一个新的理论，涉及量子化学和固态的混合物 物理技术将得到发展。 该理论利用了量子物理学 因为它在描述金属和量子化学方面的准确性， 描述金属分子化学键的准确性。 这些措施包括 有望提供迄今为止最准确的化学反应建模方法， 发生在金属表面。 许多重要的工业技术依赖于这种反应，希望新理论将有助于进一步优化这些技术。