Speaker
Dr
Manthos Papadopoulos
(National Hellenic Research Foundation)
Description
Design of novel nano-photonic materials
Manthos G. Papadopoulos*, Aggelos Avramopoulos
Institute of Biology, Medicinal Chemistry and Biotechnology, National Hellenic Research Foundation, 48 Vas. Constantinou Ave., Athens 116 35, Greece
*E-mail: mpapad@eie.gr
We have designed or selected a series of derivatives, which have very high linear and nonlinear optical L&(NLO) properties and which are likely to be useful for photonic applications. The compounds belong to three families:
(a) Noble gas derivatives. These involve one or more noble gas (Ng) atoms inserted in the chemical bond A-B [1-2]. We have considered a number of such derivatives, for example HArF, HXeC2H. It has been found that, in general, the inserted noble gas atom increases remarkably the NLO properties. Two novel Xe derivatives have also been proposed: HXeOXeF and FXeOXeF. Their electronic ground state, the stability and their L&NLO properties have been studied [2].
(b) Ni-dithiolene derivatives. We discuss how the diradicaloid character (DC) of Ni(SCH)4, which is used as model derivative, affects the L&NLO properties. It has been found that the quasidegeneracy of the two lowest-energy singlet states, 1 1Ag and 1 1B1u, the clear DC nature of the former and the very large number of low-lying states increase the NLO properties. The very large effect of Ni on the properties of interest is demonstrated. A series of Ni-dithiolene derivatives with very large NLO properties are proposed [3].
(c) Fullerenes. Using a wide variety of quantum-chemical methods we have analyzed in detail the L&NLO properties of [60]fullerene-chromophore dyads of different electron-donor character [4]. The dyads are composed of [60]fullerene covalently linked with 2,1,3-benzothiadiazole and carbazole derivatives. Substitution of 2,1,3-benzothiadiazole by the triphenylamine group significantly increases the electronic first and second hyperpolarizabilities.
These studies have been performed by employing a series of methods: HF, DFT, MP2, MS-CASPT2, CCSD and CCSD(T).
1. A.Avramopoulos, H. Reis, J. Li and M. G. Papadopoulos, J. Am. Chem. Soc., 126, 6179 (2004); F. Holka, A. Avramopoulos, O. Loboda, V. Kellöand M. G. Papadopoulos, Chem Phys. Letters, 472, 185 (2009); A. Avramopoulos, L. Serrano-Andrés, J. Li, M. G. Papadopoulos, J. Chem. Theor. Comp., 6, 3365 (2010); A. Avramopoulos, Luis-Serrano-Andrés, H. Reis, M. G.Papadopoulos, J. Chem. Phys., 127, 214102 (2007).
2. A. Avramopoulos, J. Li, N. Holzmann, G. Frenking, M. G. Papadopoulos, J. Phys. Chem. A, 115, 10226 (2011).
3. L. Serrano-Andrés, A. Avramopoulos, J. Li, P. Labéquerie, D. Bégué, V. Kellö, and M. G. Papadopoulos, J. Chem. Phys,. 131, 134312 (2009).
4. O. Loboda, R. Zalesny, A. Avramopoulos, J. M. Luis, B. Kirtman, N. Tagmatarchis, H. Reis, M. G. Papadopoulos, J. Phys. Chem. A, 113, 1159 (2009).
Primary author
Dr
Manthos Papadopoulos
(National Hellenic Research Foundation)
Co-author
Dr
Aggelos Avramopoulos
(National Hellenic Research Foundation)
