STRUCTURE-STABILITY RELATIONSHIPS FOR ALL-SILICA STRUCTURES

Article

关键词: X-RAY;    CRYSTAL-STRUCTURE;    VIBRATIONAL-SPECTRA;    ZEOLITE;    FRAMEWORK;    DIFFRACTION;    SIO2;    NMR;    TEMPERATURE;    ZSM-18;   

DOI  :  10.1103/PhysRevB.52.12579

来源: SCIE

【 摘 要 】

We will discuss predictions for the stability and structures of all-silica zeolitic structures. We will show that we have derived a shell-model potential, based on ab initio calculations, which gives good predictions for the structure and stability of all-silica structures. We will compare three shell-model predictions with two rigid-ion model predictions for the structure and stability of silicates. We will show that shell-model predictions for the relative stability of zeolites are much closer to experiment than rigid-ion model predictions, due to the canceling of covalent and electrostatic terms in the shell models which does not occur in the rigid-ion models. Using the potentials with the highest predictive power on both stabilities and structures of silicates we will discuss structure-stability relationships that have been proposed in the literature.

【 授权许可】

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