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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

Team

Principal Investigator

Lasse Jensen
Institution
Pennsylvania State University

Team Members

Daniel Silverstein
Institution
Pennsylvania State University

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