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Updated on: July 15, 2010  
  Theoretical Modeling  

Graphical representation of the results of theoretical modeling showing energy transfer between an excited dye molecule and a nanoparticle.

Materials scientists, as in all other branches, can be theorists or experimentalists. The theorists either predict phenomena based on current data and scientific understanding or explain current experimental observations. Einstein and Newton were theorists, while Faraday was an experimentalist. The image above illustrates the size (a) and distance (d) dependence of rate of resonance energy transfer (kDA) from an excited dye molecule to a spherical metal nanoparticle. An understanding of this kind of energy transfer can be used in spectroscopic distance measurement, quantitative analysis of organic molecules and prediction of distance, size and shape of nanoparticles.


Going Deeper:
The results obtained above from numerical calculations based on quantum mechanical theory are representative of what happens when an excited dye molecule (donor) approaches a nanoparticle (acceptor). The molecule de-excites and the energy released gives rise to collective electronic excitations (free electrons in the metal get excited simultaneously and technically this is termed as "surface plasmon excitation" in case of metallic nanoparticles). [Ref. J. Chem. Phys. 125, 181102 (2006)]. For more information on theoretical work being done at MRC visit Prof. Ananthakrishna's and Dr. Shenoy's profiles.

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