Study on electronic density topology of various cluster models of Mg/Al hydrotalcite by density functional theory

摘要

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-/H2O groups in terms of principle of bond order conservation.