Electronic Structure of Organic Materials: Extremely Short Intermolecular Contacts

有机材料的电子结构：极短的分子间接触

• 批准号: 1006702
• 负责人: Miklos Kertesz
• 金额: $ 24.46万
• 依托单位: Georgetown University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2010
• 资助国家: 美国
• 起止时间: 2010-09-01 至 2014-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1006702&HistoricalAwards=false
• 关键词: Electronic; Structure; Organic; Materials; Extremely

Miklos Kertesz of Georgetown University is supported by an award from the Theory, Models and Computational Methods program in the Chemistry Division for a theoretical and computational study of aromatic and heteroaromatic radicals that exhibit very intermolecular short van der Waals bonds, in the region between 1.7 to 2.9 angstroms. These short contacts are of interest for two reasons: -Short bonds are essential for enhanced overlap and conductivity between molecular species; new properties might emerge if materials can be designed with molecules that pack significantly more closely than the van der Waals separation. -The chemical bond is a central concept in the physical sciences: are these extremely short contacts bonds? What affects them, and can they be made even shorter than observed until now? To study these systems, Kertesz and coworkers apply and evaluate a a variety of density functional (DFT)-based methods. They are extending a novel van der Waals density functional (vdW-DFT) developed by Langreth and coworkers to a spin-unrestricted formalism. They also employ hybrid meta GGA functionals, empirically supplemented DFT and wave function methods. Materials with short intermolecular van der Waals bonds are very different from classical organic compounds. They exhibit anomalous electrical, magnetic and optical properties that may be exploited technologically. The ultimate goal of this project is to design a new class of organic materials with unusual metallic properties.This work is co-funded by the Condensed Matter and Materials Theory program in the Division of Materials Research.

乔治敦大学的 Miklos Kertesz 获得了化学部理论、模型和计算方法项目的奖项，以表彰其对芳香族和杂芳香族基团的理论和计算研究，这些基团在 1.7 至 2.9 埃的范围内表现出非常短的分子间范德华键。这些短接触之所以引起人们的兴趣，有两个原因： -短键对于增强分子物种之间的重叠和导电性至关重要；如果可以用比范德华分离更紧密的分子来设计材料，则可能会出现新的特性。 -化学键是物理科学的核心概念：这些是极短的接触键吗？是什么影响了它们？它们是否可以比目前观察到的更短？ 为了研究这些系统，Kertesz 和同事应用并评估了各种基于密度泛函 (DFT) 的方法。 他们正在将 Langreth 及其同事开发的新颖的范德华密度泛函 (vdW-DFT) 扩展到自旋不受限制的形式主义。他们还采用混合元 GGA 泛函、经验补充的 DFT 和波函数方法。 具有短分子间范德华键的材料与经典有机化合物有很大不同。 它们表现出异常的电学、磁学和光学特性，可以通过技术手段加以利用。 该项目的最终目标是设计一类具有不寻常金属特性的新型有机材料。这项工作由材料研究部的凝聚态和材料理论项目共同资助。