Optical Condensed Matter Physics and Materials Science

Nanoplasmonics, a branch of optical condensed matter science, focuses on optical phenomena at the nanoscale within nanostructured metal systems. A notable feature of such systems is their capacity to confine optical energy at the nanoscale through modes known as surface plasmons (SPs).  

Despite the potential of bimetallic systems (e.g., Ag-Au, Ag-Pt, Ag-Pd, Au-Pt) to exhibit unique properties such as enhanced catalytic activity, superior optical behavior, and customized electronic characteristics, the lack of readily available Slater-Koster (SK) parameters for these alloys presents a significant challenge. Developing and validating SK parameters for bimetallic systems is thus essential for advancing their study.  

To address this, our work focuses on advancing the field by developing optimized SK parameters for calculating both ground state (GS) and excited state (ES) properties. This dual optimization of GS-SK and ES-SK parameters significantly improves the DFTB+ code’s capability to simulate the ground state and excited state properties of both monometallic and bimetallic nanoclusters.  

Peer-reviewed articles: 

1. Kumawat, R. L.; Schatz, G. C., Density Functional Tight Binding Insights into Plasmonic Silver–Platinum Nanoparticles and Alloys for Enhanced Photocatalysis

ACS Appl. Nano Mater., 2025, X, XX. DOI: 10.1021/acsanm.5c03232 | Accepted

2. Kumawat, R. L.; Schatz, G. C., Efficient Modeling of Structural, Electronic, and Optical Properties of Silver and Gold Metal Nanoclusters and Alloys using Optimized SCC-DFTB Parameters

J. Phys. Chem. C, 2025, 129, 1348–1361. DOI: 10.1021/acs.jpcc.4c08100

3. Kumawat, R. L.; Mueller C. M.; Schatz, G. C., Efficient Density Functional Tight-Binding Parameterization for Accurate Modeling of Platinum Clusters

Chem. Phys. Lett., 2025, 866, 141944. DOI: 10.1016/j.cplett.2025.141944