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Optical properties of silver nano-quantum-dots using long-range corrected TDDFT


EMSL Project ID
36401

Abstract

Strong fluorescence has been observed for small Ag and Au clusters encapsulated in organic dendrimers or peptide matrices. However, the chemical and physical properties of these small encapsulated nano-quantum-dots are rather poorly understood. The objective of this pilot project is to assess long-range corrected functionals for describing the optical properties of small metal clusters and mixed molecule-metal 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
2009-10-01
End Date
2010-10-03
Status
Closed

Team

Principal Investigator

Lasse Jensen
Institution
Pennsylvania State University

Team Members

Daniel Silverstein
Institution
Pennsylvania State University

Related Publications

Silverstein DW, and L Jensen. 2010. "Assessment of the Accuracy of Long-Range Corrected Functionals for Describing the Electronic and Optical Properties of Silver Clusters." , Pacific Northwest National Laboratory, Richland, WA. doi:0021-9606/2010