Open AccessSTUDY ON STRUCTURAL,ELECTRONIC AND MAGNETIC PROPERTIES OF ALKALI DOPED β-CAGE
Author(s) -
Qisong Sun,
Ling Ye
Publication year - 1999
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.48.332
Subject(s) - alkali metal , cage , adsorption , magnetic moment , zeolite , cluster (spacecraft) , materials science , doping , crystallography , atomic physics , molecular physics , chemistry , condensed matter physics , physics , organic chemistry , catalysis , mathematics , combinatorics , computer science , programming language
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.