Theoretical Characterization of Functionalized Carbon Nanostructures

新墨西哥州立大学的Igor Vasiliev获得了大分子、超分子和纳米化学（MSN）项目的奖励，以研究功能化碳纳米结构的理论表征。Vasiliev教授和他的学生将开发和应用最先进的密度泛函和随时间变化的密度泛函计算方法来研究石墨烯和碳纳米管的化学功能化机制。本研究的主要目的是研究碳纳米结构的结构和电子特性与其对有机和无机分子和官能团的反应性之间的关系。这项研究将有助于更好地理解石墨烯和碳纳米管表面分子和官能团的自组装过程。本研究将有助于开发用于碳纳米结构选择性化学功能化的实验技术。石墨烯纳米带和碳纳米管等碳纳米结构的独特性质使其具有广泛的技术应用前景，包括化学传感器、燃料电池、光伏电池、发光器件、纳米电子学和自旋电子学。这些应用中的大多数都需要使用具有非常特殊的电子和光学特性的碳纳米结构。提出的理论研究将分析利用化学功能化作为一种方法，通过选择性地去除合成后不需要的结构来分离不同类型的碳纳米结构的可能性。

Igor Vasiliev of New Mexico State University is supported by an award from the Macromolecular, Supramolecular and Nanochemistry (MSN) Program for research focusing on theoretical characterization of functionalized carbon nanostructures. Prof. Vasiliev and his students will develop and apply state-of-the-art density functional and time-dependent density functional computational methodologies to study the mechanism of chemical functionalization of graphene and carbon nanotubes. The main objective of the proposed research is to investigate the relationship between the structural and electronic characteristics of carbon nanostructures and their reactivity toward organic and inorganic molecules and functional groups. This research will lead to a better understanding of the process of self-assembly of molecules and functional groups on the surface of graphene and carbon nanotubes.This research will be beneficial for the development of experimental techniques that could be used for selective chemical functionalization of carbon nanostructures. The unique properties of carbon nanostructures such as graphene nanoribbons and carbon nanotubes make them promising candidates for a wide range of technological applications, including chemical sensors, fuel cells, photovoltaic cells, light emitting devices, nanoelectronics, and spintronics. The majority of these applications require the use of carbon nanostructures with very specific electronic and optical characteristics. The proposed theoretical study will analyze the possibility of using chemical functionalization as a method for separating different types of carbon nanostructures by selectively removing unwanted structures after synthesis.