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碱金属在沸石β-笼子中的构型及电子结构和磁性的研究

孙 强 叶 令

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碱金属在沸石β-笼子中的构型及电子结构和磁性的研究

孙 强, 叶 令

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

SUN QIANG, YE LING
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  • 利用第一性的离散变分方法,选取LTA型沸石的结构单元β-笼子作为模拟LTA型沸石的团簇,对β-笼子吸附8个和14个Na或K的构型及电子结构进行自洽计算.计算结果表明,吸附的Na或K分别吸附在稳定吸附位β-笼子的六边形心位附近.由于吸附的Na或K之间相距较远(>0.4nm),它们间的相互作用较弱,没有形成团簇.碱金属Na或K的掺入使得在沸石的能隙中出现一些杂质态,这些杂质态的出现可能是导致掺杂体系发光的原因.计算所得到的能隙和低碱金属掺杂LTA型沸石光吸收谱的实验结果基本一致.在磁性方面,计算结果表明对吸附
    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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出版历程
  • 收稿日期:  1998-03-23
  • 修回日期:  1998-06-23
  • 刊出日期:  1999-01-05

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