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| Project Title | Modeling the Nanoplasmonic Properties of 2-D Transition Metal Carbide MXenes |
| Summary | 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 (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 Description | The 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/Qualifications | Must be an undergraduate chemistry major at Fayetteville State University |
| Start Date | 05/15/2016 |
| End Date | 05/15/2017 |
| Location | Department of Chemistry and Physics Fayetteville State University Fayetteville, NC 28303 |
| Interns | John Moch
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