Theoretical Studies of Enhanced Optical Properties of Molecule-Metal Clusters
EMSL Project ID
42308
Abstract
The interactions between molecules and metal clusters often lead to new enhanced optical properties which are of great interest for chemical and biological sensing. Understanding the optical properties of these hybrid systems are thus of great interest. The objective of this project is to understand the enhanced optical properties of mixed molecule-metal clusters using long-range corrected (LC) functionals. Specifically, we aim at understanding 1) the optical properties of small Ag clusters interacting with DNA, 2) and the enhanced Raman scattering for small molecules interacting with silver clusters. An important goal of this work is to assess new functionals that correctly describe low-lying CT transitions in these mixed metal-molecule systems. We have recently implemented long-range corrected functionals into NWChem, which will allow us to take full advantages of the high-performance computing facilities at EMSL.
Project Details
Project type
Exploratory Research
Start Date
2010-10-18
End Date
2011-10-23
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members
Related Publications
Moore JE, SM Morton, and L Jensen. 2012. "Importance of Correctly Describing Charge-Transfer Excitations for Understanding the Chemical Effect in SERS." The Journal of Physical Chemistry Letters 3(17):2470–2475. doi:10.1021/jz300492p