Modeling the Nanoplasmonic Properties of 2-D Transition Metal Carbide MXenes

Daniel Autrey, Fayetteville State University

Usage Details

This project seeks to model the surface plasmonic properties of novel two-dimensional (2D) solids—transition metal carbides (Ti₂C, Ti₃C₂, Nb₄C₃, etc.), referred to "MXene" for applications in surface-enhanced Raman scattering spectroscopy. Recently published computational studies using density functional theory (DFT) calculations predict that MXenes can be metallic or semiconducting, depending on their surface termination. DFT calculations will be performed to calculate the Raman spectra of small molecules adsorbed on different MXene 2D nanosheets, as well as intercalated between the nanosheets, and then compare to the Raman spectra of the free molecule and to that of the molecule adsorbed onto a 2D gold nanosheet.