Lecture Karin Fink
|28 July 2005||FWN-Building 5114.0004, Nijenborgh 4, 9747 AG, Groningen|
|Speaker:||Prof. Dr. Karin Fink|
|Affiliation:||Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, Germany|
|Title:||Ab initio calculations on F centers and magnetic impurities in ZnO|
|Date:||Thu Jul 28, 2005|
|Telephone:||+31 50 363 4374|
Oxygen vacancies, so called F centers, and magnetic impurities (Mn, Co, or Ni ) in ZnO lead to materials with interesting optical or magnetic properties. Nanoparticles of both materials could be synthesized recently from molecular precursors by Polarz et al.
To get insight into the optical and magnetic properties of those centers, we performed a series of ab initio cluster calculations (CASSCF, MCCEPA) for the ground state and the low-lying excited states of the F center and F+ center in ZnO and on clusters containing one and two magnetic centers, respectively.
|Last modified:||22 October 2012 2.30 p.m.|