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• W1983366907 abstract "Abstract The geometry and electronic topology properties of Mg/Al hydrotalcite cluster models were comparatively investigated by means of density functional theory at GGA/DND levels. The results suggested that cluster model containing seven octahedral cations was the smallest size to be employed to simulate other properties. The fact that the n + charge of cluster models containing n aluminum atoms can reflect electronic properties of anionic clay layer sheet. The bond lengths of clusters can be modified by terminating with or without OH − /H 2 O groups in terms of principle of bond order conservation." @default.
• W1983366907 created "2016-06-24" @default.
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• W1983366907 date "2010-03-01" @default.
• W1983366907 modified "2023-09-25" @default.
• W1983366907 title "Study on electronic density topology of various cluster models of Mg/Al hydrotalcite by density functional theory" @default.
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• W1983366907 doi "https://doi.org/10.1016/s1003-9953(09)60056-6" @default.
• W1983366907 hasPublicationYear "2010" @default.
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