Assessment of Exchange-Correlation Functionals for the Description and Prediction of Electronic and Opticalproperties (Circular Dichroism) in Ultra-Stable Silver (Ag44) Clusters
Abstract
In this project, the investigators aim to contribute significantly to the modeling, design, and characterization of the structural and opto-electronic properties of these large metal-organic particles, which are very promising for chiral technologies. Investigators will perform an exhaustive theoretical and numerical study of the ultrastable Ag-44 cluster using first-principles calculations. The structural stability of Ag-44 by using achiral and chiral ligns using DFT will be studied, which includes extensive benchmarks of exchange-correlation functionals, pseudopotentials, and basis sets. Electronic and optical properties will also be studied using DFT and TDDFT, analyzing the viability of using DFT for chiroptical properties. In particular, investigators are interested in studying the circular dichroism response of Ag-44 by using different ligands, both chiral and achiral, as well as the number of ligands to look at possible enhancement mechanisms of the phenomenon of optical activity of organic molecules using metallic nanostructures. It will be necessary to parallelize and optimize the codes for use in large nanostructures.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Apr 08, 2016
- Source ID
- FA95501610143
Entities
People
- Cecilia Noguez
Organizations
- Air Force Office of Scientific Research
- Instituto de Física (UNAM)
- United States Air Force