Theoretical Characterization of Functionalized Carbon Nanostructures

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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.