Tetrahedral distortion and energetic packing Penalty in "zeolite" frameworks: Linked phenomena?

M.A. Zwijnenburg; A. Simperler; S.A. Wells; R.G. Bell

doi:10.1021/jp0531309

Tetrahedral distortion and energetic packing Penalty in "zeolite" frameworks: Linked phenomena?

M.A. Zwijnenburg, A. Simperler, S.A. Wells, R.G. Bell

Department of Physics

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25 Citations (SciVal)

Abstract

We report a computational study on the distortion of SiO tetrahedra in zeolite frameworks. For all previously observed frameworks, the tetrahedral mismatch was found to span a narrow range (1.0 × 10 to 2.5 × 10 Å) of values, in contrast to the hypothetical frameworks, which were calculated to have a much wider range of mismatch values. The energy of the frameworks was not found to be a function of the tetrahedral distortion for the previously observed and moderately distorted (tetrahedral mismatch

Original language	English
Pages (from-to)	14783-14785
Number of pages	3
Journal	Journal of Physical Chemistry B
Volume	109
Issue number	31
DOIs	https://doi.org/10.1021/jp0531309
Publication status	Published - 11 Aug 2005

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title = "Tetrahedral distortion and energetic packing Penalty in {"}zeolite{"} frameworks: Linked phenomena?",

abstract = "We report a computational study on the distortion of SiO tetrahedra in zeolite frameworks. For all previously observed frameworks, the tetrahedral mismatch was found to span a narrow range (1.0 × 10 to 2.5 × 10 {\AA}) of values, in contrast to the hypothetical frameworks, which were calculated to have a much wider range of mismatch values. The energy of the frameworks was not found to be a function of the tetrahedral distortion for the previously observed and moderately distorted (tetrahedral mismatch ",

author = "M.A. Zwijnenburg and A. Simperler and S.A. Wells and R.G. Bell",

year = "2005",

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T2 - Linked phenomena?

AU - Zwijnenburg, M.A.

AU - Simperler, A.

AU - Wells, S.A.

AU - Bell, R.G.

PY - 2005/8/11

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N2 - We report a computational study on the distortion of SiO tetrahedra in zeolite frameworks. For all previously observed frameworks, the tetrahedral mismatch was found to span a narrow range (1.0 × 10 to 2.5 × 10 Å) of values, in contrast to the hypothetical frameworks, which were calculated to have a much wider range of mismatch values. The energy of the frameworks was not found to be a function of the tetrahedral distortion for the previously observed and moderately distorted (tetrahedral mismatch

AB - We report a computational study on the distortion of SiO tetrahedra in zeolite frameworks. For all previously observed frameworks, the tetrahedral mismatch was found to span a narrow range (1.0 × 10 to 2.5 × 10 Å) of values, in contrast to the hypothetical frameworks, which were calculated to have a much wider range of mismatch values. The energy of the frameworks was not found to be a function of the tetrahedral distortion for the previously observed and moderately distorted (tetrahedral mismatch

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JF - Journal of Physical Chemistry B

IS - 31

ER -

Tetrahedral distortion and energetic packing Penalty in "zeolite" frameworks: Linked phenomena?

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