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SUMMARY:Design of novel nano-photonic materials
DTSTART;VALUE=DATE-TIME:20121019T100000Z
DTEND;VALUE=DATE-TIME:20121019T103000Z
DTSTAMP;VALUE=DATE-TIME:20261011T091748Z
UID:indico-contribution-174@indico.ipb.ac.rs
DESCRIPTION:Speakers: Manthos Papadopoulos (National Hellenic Research Fou
 ndation)\nDesign of novel nano-photonic materials\n\n\nManthos G. Papadopo
 ulos*\, Aggelos Avramopoulos\n\nInstitute of Biology\, Medicinal Chemistry
  and Biotechnology\, National Hellenic Research Foundation\, 48 Vas. Const
 antinou Ave.\, Athens 116 35\, Greece\n*E-mail: mpapad@eie.gr\n\n\n    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
 : \n(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 numbe
 r of such derivatives\, for example HArF\, HXeC2H. It has been found that\
 , in general\,  the inserted noble gas atom increases remarkably the NLO p
 roperties. Two novel Xe derivatives have also been proposed: HXeOXeF and F
 XeOXeF. Their electronic ground state\, the stability and their L&NLO prop
 erties have been studied [2]. \n(b) Ni-dithiolene derivatives. We discuss 
 how the diradicaloid character (DC) of Ni(SCH)4\, which is used as model d
 erivative\, affects the L&NLO properties. It has been found that the quasi
 degeneracy of the two lowest-energy singlet states\, 1 1Ag and 1 1B1u\, th
 e clear DC nature of the former and the very large number of low-lying sta
 tes increase the NLO properties. The very large effect of Ni on the proper
 ties of interest  is demonstrated. A series of Ni-dithiolene derivatives w
 ith very large NLO properties are proposed [3].\n(c) Fullerenes. Using a w
 ide variety of quantum-chemical methods we have analyzed in detail the L&N
 LO properties of [60]fullerene-chromophore dyads of different electron-don
 or character [4]. The dyads are composed of [60]fullerene covalently linke
 d with 2\,1\,3-benzothiadiazole and carbazole derivatives.  Substitution o
 f 2\,1\,3-benzothiadiazole by the triphenylamine group significantly incr
 eases the electronic first and second hyperpolarizabilities. \n    These 
  studies have been performed by employing a series of methods: HF\, DFT\, 
 MP2\, MS-CASPT2\, CCSD and CCSD(T). \n\n1.    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. Papadopou
 los\, 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).\n2.    A. Avram
 opoulos\, J. Li\, N. Holzmann\, G. Frenking\, M. G. Papadopoulos\, J.     
 Phys. Chem. A\, 115\, 10226 (2011).\n3.    L. Serrano-Andrés\, A. Avramop
 oulos\, J. Li\, P. Labéquerie\, D. Bégué\, V.     Kellö\, and M. G. Pa
 padopoulos\, J. Chem. Phys\,. 131\, 134312 (2009).    \n4.    O. Loboda\, 
 R. Zalesny\, A. Avramopoulos\, J. M. Luis\, B. Kirtman\, N.     Tagmatarch
 is\, H. Reis\, M. G. Papadopoulos\, J. Phys. Chem. A\, 113\, 1159     (200
 9).\n\nhttps://events.saifa.rs/event/291/contributions/174/
LOCATION:National Library of Serbia
URL:https://events.saifa.rs/event/291/contributions/174/
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