Study on electronic density topology of various cluster models of Mg/Al hydrotalcite by density functional theory |
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Authors: | Renqing Lv Nina Zhang |
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Institution: | College of Chemistry and Chemical Engineering, China University of Petroleum (East China), Qingdao 266555, Shandong, China |
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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_2O groups in terms of principle of bond order conservation. |
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Keywords: | hydrotalcite density functional theory cluster model Mg/Al |
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