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Project TitleModeling the Nanoplasmonic Properties of 2-D Transition Metal Carbide MXenes
SummaryThis 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 (SERS). 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 2-D nanosheets, and compare to the free molecule and the molecule adsorbed onto a 2-D gold nanosheet.
Job DescriptionThe undergraduate student intern will work with the faculty mentor to install and run computational chemistry programs on the Blue Waters supercomputer. This project focuses on the study of small molecules adsorbed onto different MXene 2-D nanosheets, and compare the predicted Raman spectra of the adsorbed molecule to that of the free molecule and to that of a molecule. The intern will perform these calculations using the ONETEP linearly scaling density functional theory program, as well as other common molecular dynamics (Gaussian) and classical Monte Carlo packages for studying materials up to one thousand atoms.
Conditions/QualificationsMust be an undergraduate chemistry major at Fayetteville State University
Start Date05/15/2016
End Date05/15/2017
LocationDepartment of Chemistry and Physics
Fayetteville State University
Fayetteville, NC 28303
John Moch