OPOMNIK: IJS KOLOKVIJ, sreda, 15.2.2012, prof.dr. Richard Dronskowski

[Barbara Hrovatin]

Vabimo vas na 11. predavanje iz sklopa "Kolokviji na IJS" v letu 2011/12, ki
bo v sredo, 15. februarja , 2012, ob 13. uri v Veliki predavalnici Instituta
>Jožef Stefan< na Jamovi cesti 39 v Ljubljani. Napovednik predavanja najdete
tudi na naslovu http://www.ijs.si/ijsw/Koledar_prireditev, posnetke
preteklih predavanj pa na http://videolectures.net/kolokviji_ijs. 

~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

 

Prof. Dr. Richard Dronskowski

Chair of Solid-State and Quantum Chemistry

RWTH Aachen University, Aachen, Nemčija

 

Kemija trdnih snovi - kjer se kemija sreča s fiziko in vedo o materialih

 

Sodobna teoretična kemija trdne snovi je vznemirljiva veda, povezana z
mnogimi znanstvenimi področji. V predavanju se bomo najprej dotaknili
izračunov proste entalpije trdnin, ki jih napravimo s teorijo gostotnih
funkcionalov in ki jih potrebujemo za razumevanje in optimizacijo uporabnih
materialov, kot so visokotemperaturni superprevodniki. Taki teoretični
pristopi so posebej koristni v primerih, ko želimo napovedati lastnosti še
neobstoječih snovi, zaenkrat zanimivih le akademsko. Lep zgled so
visokotlačni kovinski pernitridi, zelo mlada vrsta trdnih snovi. Tako
imenovani karbodiimidi so dušikovi analogi znanih oksidov, v katerih oksidni
anion nadomestimo z izolobalnim karbodiimidnih anionom kot pri divalentnih
nitridih; naj spomnimo, da so do slednjih prišli s čisto teoretičnim
razmislekom. V nasprotju s kemijsko manj zanimivimi oksidi celotna vrsta
karbodiimidov prehodnih kovin kaže nepričakovane lastnosti, kot je
feromagnetizem in obnasanje, značilno za spinske tekočine. Naposled bomo
obravnavali se solem podobne nedavno sintetizirane spojine na osnovi
gvanina, biokemijsko zelo pomembnega gradnika. Te ustrezajo dušikovim
analogom znanih karbonatov. Razumljivo je, da je kristalna struktura
gvanidinatov močno odvisna od mreže vodikovih vezi, kar prav tako pogosto
zahteva teoretični vpogled na osnovi izračunov iz prvih principov.

 

Predavanje bo v angleščini.

Lepo vabljeni!

*****

 

 

We would like to invite you to 11th lecture of the "Kolokvij na IJS" in the
school year 2011/12. The lecture will be held on Wednesday, February 15,
2012, at 1 pm at the JSI main lecture hall, Jamova 39, Ljubljana. The
abstract of the lecture can be found on website:
<http://www.ijs.si/ijsw/Koledar_prireditev>
http://www.ijs.si/ijsw/Koledar_prireditev, the previous recorded lectures
can be found on website:  <http://videolectures.net/kolokviji_ijs>
http://videolectures.net/kolokviji_ijs. 

********************************************

 

Prof. Dr. Richard Dronskowski

Chair of Solid-State and Quantum Chemistry

RWTH Aachen University, Aachen, Germany

 

Solid-state chemistry - where chemistry meets physics and materials science

 

Modern (theoretical) solid-state chemistry is a most fascinating discipline
in that it touches upon many scientific fields. To start with, I will cover
how density-functional calculations may pave the way to purely theoretical
(first-principles) Gibbs energy data for solids, very much needed to
understand and optimize materials of practical interest, e.g.,
high-temperature superconductors. Such theoretical approaches are also
extremely useful when it comes to pre-dicting non-existent compounds of - at
the present time - purely academic interest, nicely ex-emplified by
high-pressure metal pernitrides, still a very young class of solid-state
phases. Likewise, so-called carbodiimides are the nitrogen-analogues of the
well-known oxides be-cause here the oxide anion has been replaced by the
isolobal carbodiimide anion, very much in the spirit of a "divalent nitride"
species; note that such phases have also been made possible only by
theoretical reasoning. The entire series of the transition-metal
carbodiimides (as op-posed to the chemically less interesting oxides)
exhibits unexpected properties such as ferro-magnetism and spin-liquid-like
behavior. Finally, salt-like compounds containing the guani-dine species, a
biochemically extremely important building block, have recently been
predicted and synthesized, and they correspond to the nitrogen analogues of
the well-known carbonates. It is clear that the crystal structures of the
guanidinates heavily depend on the H-bond network, which often demands
theoretical insight from first-principles computations.

 

We look forward to meeting you at the "Kolokvij na IJS"!

 

 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.ijs.si/pipermail/kolokvij-ijs/attachments/20120214/22ef921c/attachment.html>