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STUDY ON STRUCTURAL,ELECTRONIC AND MAGNETIC PROPERTIES OF ALKALI DOPED β-CAGE

SUN QIANG YE LING

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STUDY ON STRUCTURAL,ELECTRONIC AND MAGNETIC PROPERTIES OF ALKALI DOPED β-CAGE

SUN QIANG, YE LING
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  • The structural and electronic properties of eight and fourteen Na or K atoms adsorbed in the β-cage of zeolite LTA(Linde type A) have been studied by using the first-principles discrete variational method(DVM)based on the framework of local density formalism.The β-cage are used as a cluster to simulate the geometrical structures of alkali metal atoms incorporated into the zeolite cages.It isfound that after Na and K atoms are adsorbed by the β-cage of zeolite LTA,the adsorbed Na or K cations prefer to stay near the hexagonal center site of the β-cage.Since the adsorbed Na or K cations are far away from each other(>0.4nm),the interaction between them is weak and it is hard to say that they form a cluster.The calculated average moment of adsorbed Na or K is very small.For adsorbed eight and fourteen Na,the moments are 0.01μB and 0.02μB,respectively and the total moments of the doped β-cage are 0.10μB and 0.31μB.For adsorbed eight and fourteen K,the moments are all 0.01μB and the the total moments of the doped β-cage are 0.12μB and 0.22μB.These results are in agreement with the experimental observation.
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Publishing process
  • Received Date:  23 March 1998
  • Accepted Date:  23 June 1998
  • Published Online:  05 January 1999

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