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得到了化学和计算方法计划的奖项，用于在1.7至2.9 angstroms中表现出非常分子短的Van der Waals键的理论和计算研究。这些短触点是有两个原因的： - 轴键对于增强分子物种之间的重叠和电导率至关重要；如果可以使用比范德华分离更接近的分子设计材料，则可能会出现新的特性。 - 化学键是物理科学中的核心概念：这些非常短的接触键是吗？是什么影响它们，可以比现在观察到的甚至比观察到的更短？ 为了研究这些系统，Kertesz和同事应用和评估了基于多种密度功能（DFT）的方法。 他们正在将兰格斯和同事开发的新型范德华密度功能（VDW-DFT）扩展到旋转无限制的形式主义。他们还采用混合元GGA功能，经验补充的DFT和波浪函数方法。 具有短分子间范德华键的材料与经典有机化合物非常不同。 它们表现出可能在技术上利用的异常电气，磁性和光学特性。 该项目的最终目的是设计一种具有不寻常金属特性的新型有机材料。这项工作是由材料研究部的凝结物质和材料理论计划共同资助的。