Remarkable Second-Order Optical Nonlinearity of Nano-Sized Au Cluster: A TDDFT Study

Journal Article · Wed Apr 21 00:00:00 EDT 2004 · Chemical Physics Letters

DOI:https://doi.org/10.1016/j.cplett.2004.03.033· OSTI ID:15008147

Wu, Kechen; Li, Jun; Lin, Chensheng

The dipole polarizability, static first hyperpolarizability, and UV-vis spectrum of the recently identified nano-sized tetrahedral cluster of Au have been investigated by using time-dependent density functional response theory. We have discovered that the Au cluster possesses remarkably large molecular second-order optical nonlinearity with the first hyperpolarizabilty (xyz) calculated to be 14.3 x 10 electrostatic unit (esu). The analysis of the low-energy absorption band suggests that the charge transfer from the edged gold atoms to the vertex ones plays the key role in nonlinear optical (NLO) response of Au.

• Research Organization: Pacific Northwest National Lab., Richland, WA (US), Environmental Molecular Sciences Laboratory (US)
• Sponsoring Organization: US Department of Energy (US)
• DOE Contract Number: AC06-76RL01830
• OSTI ID: 15008147
• Report Number(s): PNNL-SA-39735; 3227a; KP1301030; TRN: US200426%%10
• Journal Information: Chemical Physics Letters, Vol. 388, Issue 4-6; Other Information: PBD: 21 Apr 2004
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
SOLID CLUSTERS
GOLD
NANOSTRUCTURES
DENSITY FUNCTIONAL METHOD
OPTICAL PROPERTIES
ENVIRONMENTAL MOLECULAR SCIENCES LABORATORY
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