Carbon quantum dots (CQD) and nanodiamonds (ND) are interesting nanocarbon materials and have gained significant attention in the literature due to their unique and favorable attributes, such as size, biocompatibility, and photochemical properties. We seek to understand the effects that surface functionalization and heteroatom doping have on the photochemical properties and the conductivity of these materials. Enhanced properties could have significant implications in photocatalysis, bioimaging and sensing, and optoelectronics. We have investigated NDs using both the Time dependent Density Functional Theory (TD-DFT) and the semi-empirical Density Functional based Tight Binding (DFTB) methods to optimize structures, compute vertical excitations, and calculate HOMO-LUMO gaps of various sizes. In addition, the nature of the excited states was studied by preparing Difference Density Plots (DDPs). Atomic charges and charge delocalization were investigated through use of DDPs and via Natural Bond Orbital analysis (NBO). Surface functionalization effects have been explored by incorporating varying amounts of alcohol, carboxylic acid, and aldehyde functionalities on the surface to mimic experimentally prepared NDs. Additionally, effects of ligand functionalization have been studied by incorporating various ligands of interest onto the surface to observe changes in the photochemistry and the charge delocalization of the NDs. Finally, various amounts of nitrogen and boron dopants have been incorporated to determine the effect of dopants on the overall chemical properties of pure-, surface functionalized-, and ligand functionalized-NDs. The results of these studies will be presented.<br/>

Probing the properties of surface functionalized and doped carbon nanodiamonds with computational methods

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.