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: 2013
• 资助国家: 加拿大
• 起止时间: 2013-01-01 至 2014-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=522454
• 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.

在计算化学中，我的研究重点是金属纳米结构，簇，复合物和化合物的化学和物理性质。 特别是，我对具有不同寻常的几何形状或稳定性的黄金和银色纳米棒和簇感兴趣。 这些物种可能是裸金属原子，或者，由于金属硫键很强，因此它们可能受到含硫的分子的保护。其中一些物种具有特殊的光电特性，可以用作纳米结构设备的组成部分。 我还对汞和砷的络合物进行计算，这些汞由于其毒性而引起了环境化学的兴趣。 汞物种在近似于燃煤电厂的烟道气体的条件下进行建模，而砷种的模型是在近似水溶液的条件下建模的。我计划对砷物种与水分子的氢键复合物进行计算。 我还计划对大气化学感兴趣的氢键或质子转移复合物进行计算。