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タイトルQuantum-chemical modeling of smectite clays
著者(英)Lawless, J.; Coyne, L.; Rishpon, J.; Aronowitz, S.
著者所属(英)NASA Ames Research Center
発行日1982-01-01
言語eng
内容記述A self-consistent charge extended Hueckel program is used in modeling isomorphic substitution of Al(3+) by Na(+), K(+), Mg(2+), Fe(2+), and Fe(3+) in the octahedral layer of a dioctahedral smectite clay, such as montmorillonite. Upon comparison of the energies involved in the isomorphic substitution, it is found that the order for successful substitution is as follows: Al(3+), Fe(3+), Mg(2+), Fe(2+), Na(+), which is equivalent to Ca(2+), and then K(+). This ordering is found to be consistent with experimental observation. The calculations also make it possible to determine the possible penetration of metal ions into the clay's 2:1 crystalline layer. For the cases studied, this type of penetration can occur at elevated temperatures into regions where isomorphic substitution has occurred with metal ions that bear a formal charge of less than 3+. The computed behavior of the electronic structure in the presence of isomorphic substitution is found to be similar to behavior associated with semiconductors.
NASA分類CHEMISTRY AND MATERIALS (GENERAL)
レポートNO83A21044
権利Copyright
URIhttps://repository.exst.jaxa.jp/dspace/handle/a-is/405655


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