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，我的研究项目旨在建模并从而了解（i）半导体纳米晶体、（ii）金纳米结构和（iii）环境中有毒金属的特性。在理论方面，我的研究计划旨在（i）检查量子势作为反应性和键合的度量，以及（ii）获得动能的准确表达式，该动能是电子密度的直接函数。对于基态计算，我们主要使用具有梯度校正和混合泛函的密度泛函理论 (DFT) 的 Kohn-Sham 公式。对于激发态计算，我们主要使用具有长程校正泛函的时间相关密度泛函理论 (TD-DFT)。对于有限温度计算，我们主要使用玻恩-奥本海默分子动力学 (BOMD)。