**************** The 21st., Lab Seminar *****************

Date: Mon, February 20, 2006  PM 1:30-

Place: No.616 Seminar room
　　　　　　 Graduate School of Information Science

Speaker: Yusuke Ohta

Title: Theoretical Studies of Spin Arrangement of Adsorbed 
Organic Radicals in Metal-Organic Nanoporous Cavity
T. Kawakami, S. Takamizawa, Y. Kitagawa, T. Maruta, W. Mori and K. Yamaguchi
Polyhedron 20 (2001) 1197-1206.

Abstract:
 The adsorption properties in nanoporous crystals of a metal-organic
framework were theoretically studied in this article.   The Zn3(BDC)3?6CH3OH
(BDC=1,4-benzenedicarboxylate) crystal was mainly treated as a metal-organic
assembled species, which was reported by O. M. Yaghi and co-workers.   Its
crystalline structure resembles very much several crystals that have been
reported by W. Mori et al.   For adsorbed molecules, N2, CO2, Ar and H2 for
nonmagnetic species and O2 for magnetic radical species were treated.   The
following systematic procedures were carried out: (1) decision of parameters
for Monte Carlo (MC) simulations; (2) execute MC simulation; (3) search of
configuration of O2 molecules by molecular mechanics (MM) method; (4) study
of magnetic interactions by means of ab initio Hartree-Fock (HF), post-HF
and DFT method.   Also, magnetic interactions between O2 pairs exist and
this cooperation might run in the nanoporous cavity.

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