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SUMMARY:Trapping\, linking and encapsulating molecules in metal-based comp
 lexes and cluster cages. - Fedor Naumkin (Univ. of Ontario Institute of Te
 chnology)
DTSTART:20101201T112000Z
DTEND:20101201T120000Z
UID:TALK28017@talks.cam.ac.uk
CONTACT:Dubois Simon
DESCRIPTION:Ab initio calculations are used to investigate three classes o
 f systems composed of molecules inserted in complexes [1\,2] and clusters 
 [3]. One is based on trapping an organic molecule of appropriate structure
  between oppositely charged metal and non-metal ions. The systems are stab
 ilized by a charge-transfer effectively through the molecule and can exhib
 it very large dipole moments. Further structural extensions are suggested 
 in terms of such ion-trapping more than one molecule. \n\nThe other class 
 employs a non-additivity of interactions between non-saturated organic mol
 ecules or even parts of the same molecule\, separated by a metal atom. The
  system stability increases nonlinearly with the number of single metal-mo
 lecule “contacts” and is geometry-sensitive. Counterintuitive features
  are a weaker distortion and a larger separation of the system components 
 bound more strongly.\n\nEither type of the above two systems allows alignm
 ent and unusual connection of molecules\, not occurring without the metal 
 atoms. Possible extensions involve multiple junctions of both types combin
 ed into 1D to 3D metal-organic frameworks and nanostructures. Potential pr
 actical uses include energy storage in the metastable systems of the 1st t
 ype\, design of strong metal-organic molecular interfaces in the systems o
 f the 2nd type\, new materials created from the units of both types\, etc.
 \n\nThe last class is represented by molecules and molecular radicals insi
 de metal-atom cages\, for the cases of both non- and covalent interactions
  between them. The molecular core can alter the size of the shell via “i
 nflating” it\, and/or the shell shape adjusting to the symmetry of the 
 “dopand”. Both variations may lead to related changes in the electroni
 c properties of the systems. This could enable structure and property desi
 gn of molecule-doped metal clusters\, with likely applications in catalysi
 s and new nanostructures.\n\n<b>References</b>\n<br>\n[1] G. Kochhar and F
 .Y. Naumkin\, New J. Chem. 34 (2010) 2932. <br>\n[2] F.Y. Naumkin\, Chem. 
 Phys. Lett. 499 (2010) 203.\n<br>\n[3] F.Y. Naumkin\, in the RSC Monograph
  “Computational Nanoscience”\, in press.\n
LOCATION:TCM Seminar Room\, Cavendish Laboratory
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