Semiconductor Nanocrystals, Gold Nanostructures, Toxic Metals in the Environment

半导体纳米晶体、金纳米结构、环境中的有毒金属

• 批准号: RGPIN-2015-05692
• 负责人: Hamilton, Ian
• 金额: $ 1.46万
• 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: 2015
• 资助国家: 加拿大
• 起止时间: 2015-01-01 至 2016-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=590580
• 关键词: Semiconductor; Nanocrystals; Gold; Nanostructures; Toxic

On the computational side, my research program seeks to model and thereby understand the properties of (i) semiconductor nanocrystals, (ii) gold nanostructures, and (iii) toxic metals in the environment. On the theoretical side, my research program seeks to (i) examine the quantum potential as a measure of reactivity and bonding and (ii) obtain an accurate expression for the kinetic energy that is a direct functional of the electron density. For ground state calculations we primarily use the Kohn-Sham formulation of density functional theory (DFT) with both gradient-corrected and hybrid functionals. For excited state calculations we primarily use time-dependent density functional theory (TD-DFT) with long-range corrected functionals. For finite temperature calculations we primarily use Born-Oppenheimer molecular dynamics (BOMD).

在计算方面，我的研究计划试图建模，从而了解（i）半导体纳米晶体，（ii）金纳米结构和（iii）有毒金属的特性。从理论方面来说，我的研究计划试图（i）研究量子电位作为反应性和键合的度量，以及（ii）获得电子密度直接功能的动能的精确表达。对于基态计算，我们主要使用与梯度校正和混合功能的密度功能理论（DFT）的Kohn-Sham公式。对于激发态计算，我们主要将时间依赖性密度功能理论（TD-DFT）与远程校正功能一起使用。对于有限的温度计算，我们主要使用未脑的分子动力学（BOMD）。