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You are here: Home Science & Projects Deisa Extreme Computing Initiative Projects 2009 - 2010 Design of fullerene and metal-diothiolene-based materials for photonic applications

Design of fullerene and metal-diothiolene-based materials for photonic applications

Project DEFUDIMA
Research Area Materials Science
Principal Investigator(s) Dr. Manthos G. Papadopoulos
Institution(s)
  • National Hellenic Research Foundation, Institute of Organic and Pharmaceutical Chemistry, Athens, Greece
  • University of Girona, Department of Chemistry, Girona, Spain
  • University of California, Santa Barbara, USA

Abstract

The goal of this project is the design of materials, based on fullerenes and M-dithiolenes, where M=Ni, Pd etc., for photonic applications. The increasi ng demand for faster data processing, storage and distribution can only be fulfilled by ongoing miniaturisation of the basic electronic devices. Photonic technology, where light is used as information carrier instead of electrons, is considered to offer the answer. Key parameters for such a design are the no nlinear optical properties (NLO). Since the systems of interest are large, they involve hundreds of atoms and thousands of basis functions, we shall employ efficient computational techniques. The proposed calculations involve: (i) Optimization of the geometry of the designed structures, (ii) Study of the dira dical character of the metal-dithiolenes and (iii) Computation of the linear and NLO properties of the designed derivatives. For the calculations, a sys tematic series of basis sets and a hierarchy methods for taking into account correlation (e.g. CASSCF, MP2, DFT etc) will be employed.

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