Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals, Vol.343, 533-538, 2000
Theoretical studies on radical spin arrangements in the cavity of nanoporous complexes
Adsorption properties in nanoporous crystals, especially Zn(BDC) (BDC=1,4-benzenedicarboxylate) crystal, were studied theoretically, For sorbed molecules N-2 and CO2 were employed and gas adsorption isotherms were obtained. In addition, O-2 as S=1 magnetic radical species was also treated in order to study the magnetic properties. Magnetic interaction between O-2 pairs exists and these cooperation might run in the nanoporous cavity. These results lead new approach to arrangement of organic spin radical sources and it is found that nanoporous organic-metal crystals are useful for controlling their position and orientation.
Keywords:adsorption;Monte Carlo simulation;molecular mechanics;ab initio MO calculation;magnetic interaction;effective exchange interaction