Electronic and structural properties of montmorillonite—a quantum chemical study

@inproceedings{Chatterjee1998ElectronicAS,
  title={Electronic and structural properties of montmorillonite—a quantum chemical study},
  author={Anupam Chatterjee and Takashi Iwasaki and Hiromichi Hayashi and Takeo Ebina and Kazuo Torii},
  year={1998}
}
The importance of geometry and its relation with property in montmorillonite have been studied in terms of octahedral aluminum and tetrahedral silicon present in the framework. Quantum chemical (QC) calculations were performed using MNDO (modified neglect of differential overlap) and DFT (density functional theory) is reported. Cluster calculations were performed on two octahedral aluminum sites present in the unit cell of montmorillonite to show the distinguishability between the two… CONTINUE READING

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