Quantum chemical investigations of surface chemistry with a hierarchy of cluster models

使用簇模型层次结构对表面化学进行量子化学研究

• 批准号: 0616737
• 负责人: Krishnan Raghavachari
• 金额: $ 40.5万
• 依托单位: Indiana University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2006
• 资助国家: 美国
• 起止时间: 2006-08-01 至 2009-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0616737&HistoricalAwards=false
• 关键词: Quantum; chemical; investigations; surface; chemistry

Krishnan Raghavachari of Indiana University is supported by the Theoretical and Computational Chemistry Program to carry out research that aims to develop and apply a set of hierarchical computational models for use in quantum chemical studies of the surface chemistry of a variety of materials. First, the highly successful G3 thermochemical series will be developed and applied to materials involving heavier main-group as well as transition metals where methodologies for accurate calculations are lacking. Second, novel cluster models with non-hydrogen termination schemes including effective potentials on the terminating atoms will be developed to overcome the limitations arising from hydrogen atom termination schemes used previously. Third, new methods for the accurate treatment of embedded clusters including electronic coupling between the different regions will be developed. The chemical systems to which the newly developed methods will be applied include: (1) radical chemistry at silicon interfaces, (2) metal oxide atomic layer deposition (ALD) on silicon surfaces, (3) chemical vapor deposition (CVD) on compound semiconductor interfaces, (4) surface chemistry of silica nanoparticles, and (5) catalytic mechanisms on vanadium oxide surfaces.The continued increase in the power of computers will soon yield unprecedented predictive capability. This project will lead to fundamental insights concerning many important classes of materials, and as well lead to novel ideas fueling future technological advances. Computational materials chemistry, as a rapidly expanding field, is expected to attract a great deal of student interest and opportunity.

印第安纳大学的 Krishnan Raghavachari 在理论和计算化学项目的支持下开展研究，旨在开发和应用一套分层计算模型，用于各种材料表面化学的量子化学研究。 首先，将开发非常成功的G3热化学系列，并将其应用于涉及较重主族以及过渡金属的材料，而这些材料缺乏精确计算的方法。 其次，将开发具有非氢终止方案（包括终止原子上的有效电势）的新型簇模型，以克服先前使用的氢原子终止方案所产生的限制。 第三，将开发精确处理嵌入式团簇的新方法，包括不同区域之间的电子耦合。 新开发的方法将应用的化学系统包括：（1）硅界面上的自由基化学，（2）硅表面上的金属氧化物原子层沉积（ALD），（3）化合物半导体界面上的化学气相沉积（CVD），（4）二氧化硅纳米颗粒的表面化学，以及（5）氧化钒表面上的催化机制。 计算机能力的不断增强很快就会产生前所未有的预测能力。 该项目将带来有关许多重要材料类别的基本见解，并带来推动未来技术进步的新颖想法。 计算材料化学作为一个快速发展的领域，预计将吸引大量学生的兴趣和机会。