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CATEGORIES:Electronic Structure Discussion Group
SUMMARY:Trapping\, linking and encapsulating molecules in 
 metal-based complexes and cluster cages. - Fedor N
 aumkin (Univ. of Ontario Institute of Technology)
DTSTART;TZID=Europe/London:20101201T112000
DTEND;TZID=Europe/London:20101201T120000
UID:TALK28017AThttp://talks.cam.ac.uk
URL:http://talks.cam.ac.uk/talk/index/28017
DESCRIPTION:Ab initio calculations are used to investigate thr
 ee classes of systems composed of molecules insert
 ed in complexes [1\,2] and clusters [3]. One is ba
 sed on trapping an organic molecule of appropriate
  structure between oppositely charged metal and no
 n-metal ions. The systems are stabilized by a char
 ge-transfer effectively through the molecule and c
 an exhibit very large dipole moments. Further stru
 ctural extensions are suggested in terms of such i
 on-trapping more than one molecule. \n\nThe other 
 class employs a non-additivity of interactions bet
 ween non-saturated organic molecules or even parts
  of the same molecule\, separated by a metal atom.
  The system stability increases nonlinearly with t
 he number of single metal-molecule “contacts” and 
 is geometry-sensitive. Counterintuitive features a
 re a weaker distortion and a larger separation of 
 the system components bound more strongly.\n\nEith
 er type of the above two systems allows alignment 
 and unusual connection of molecules\, not occurrin
 g without the metal atoms. Possible extensions inv
 olve multiple junctions of both types combined int
 o 1D to 3D metal-organic frameworks and nanostruct
 ures. Potential practical uses include energy stor
 age in the metastable systems of the 1st type\, de
 sign of strong metal-organic molecular interfaces 
 in the systems of the 2nd type\, new materials cre
 ated from the units of both types\, etc.\n\nThe la
 st class is represented by molecules and molecular
  radicals inside metal-atom cages\, for the cases 
 of both non- and covalent interactions between the
 m. The molecular core can alter the size of the sh
 ell via “inflating” it\, and/or the shell shape ad
 justing to the symmetry of the “dopand”. Both vari
 ations may lead to related changes in the electron
 ic properties of the systems. This could enable st
 ructure and property design of molecule-doped meta
 l clusters\, with likely applications in catalysis
  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. Phy
 s. 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
CONTACT:Dubois Simon
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