Quantum/classical mechanics with applications to nanostructures, clusters, complexes and compounds

量子/经典力学及其在纳米结构、簇、络合物和化合物中的应用

• 批准号: 138620-2009
• 负责人: Hamilton, Ian
• 金额: $ 2.17万
• 依托单位: Wilfrid Laurier University
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2009
• 资助国家: 加拿大
• 起止时间: 2009-01-01 至 2010-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=422341
• 关键词: Quantum; classical; mechanics; applications; nanostructures

In computational chemistry, my research focus is on the chemical and physical properties of metallic nanostructures, clusters, complexes and compounds. In particular, I am interested in gold and silver nanorods and clusters that have unusual geometries or stabilities. These species may be bare metal atoms or, because the metal-sulphur bond is strong, they may be protected by sulphur-containing molecules. Some of these species have special optoelectronic properties and could be used as components of nanostructured devices. I also do calculations on complexes of mercury and arsenic which, due to their toxicity, are of interest in environmental chemistry. The mercury species are modeled under conditions approximating flue gases in coal-fired power plants while the arsenic species are modeled under conditions approximating aqueous solution. I plan to do calculations for hydrogen-bonded complexes of arsenic species with water molecules. I also plan to do calculations on hydrogen-bonded or proton-transfer complexes of interest in atmospheric chemistry.

在计算化学方面，我的研究重点是金属纳米结构，簇，络合物和化合物的化学和物理性质。 特别是，我对具有不寻常几何形状或稳定性的金和银纳米棒和簇感兴趣。 这些物质可能是裸露的金属原子，或者因为金属-硫键很强，它们可能受到含硫分子的保护。其中一些物种具有特殊的光电性能，可以用作纳米结构器件的组件。 我还计算汞和砷的络合物，由于它们的毒性，在环境化学中很感兴趣。 汞的物种模拟条件下，在燃煤电厂的烟道气近似，而砷的物种模拟条件下，近似水溶液。我打算计算砷和水分子的氢键复合物。 我还计划对大气化学中感兴趣的氢键或质子转移复合物进行计算。