TDDFT optical absorption spectra of silver tetrahedra

PHYS 4

Christine M. Aikens, cmaikens@ksu.edu, Department of Chemistry, Kansas State University, 111 Willard Hall, Manhattan, KS 66506 and George C. Schatz, schatz@chem.northwestern.edu, Department of Chemistry and International Institute for Nanotechnology, Northwestern University, 2145 Sheridan Rd., Evanston, IL 60208-3113.
Noble metal nanoparticles are characterized by sharp peaks in their extinction spectra called surface plasmon resonances. Experimentally and theoretically, clusters such as Ag20 have also been shown to exhibit sharp peaks in their absorption spectra. Time-dependent density functional theory is employed to calculated the absorption spectrum for neutral and charged tetrahedral Agn (n = 10, 20, 35, 56, 84, 120) clusters. Factors related to the width of the absorption peak are considered. The size-dependence of the absorption peak is examined, and the peak location is found to extrapolate linearly with 1/L, where L is the length of a side of the tetrahedron. This extrapolation agrees well with results from discrete dipole approximation calculations.
 

Computational Spectroscopy
8:00 AM-12:05 PM, Sunday, April 6, 2008 Morial Convention Center -- Rm. 342, Oral

Division of Physical Chemistry

The 235th ACS National Meeting, New Orleans, LA, April 6-10, 2008