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Normal Mode Calculations of Faujasite-Type Zeolite Frameworks

  • Kong, Young-Shik (Department of Chemicstry, Korea Advanced Institute of Science and Technology) ;
  • Jhon, Mu-Shik (Department of Chemicstry, Korea Advanced Institute of Science and Technology) ;
  • No, Kyoung-Tai (Department of Chemistry, Soong Jun University)
  • 발행 : 1985.04.20

초록

Normal mode calculations about the extended double six ring (D6R) subunit cluster model of Faujasite-type zeolites have been done by using the valence force field with reasonably adjusted force constants. We have studied for four X, Y zeolites species varying in M$_{f}$(Al/Si + Al) values. The calculated characteristic frequencies of D6R mode (${\nu}_{D_{6}R}$) and the rate of change of ${\nu}_{D_{6}R}$ with the mole fractions of aluminum, M$_{f}$ (Al/Si + Al) values agree well with Flanigen's experimental data; the experimental slope is -79 cm$^{-1}$, while the calculated slope is -82 cm$^{-1}$. Those are the improved results as compared to Blackwell's theoretical study; his predicted slope is -94 cm$^{-1}$.

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참고문헌

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피인용 문헌

  1. Structure-Sensitive Vibrations in Zeolites as Studied by Raman Scattering vol.111, pp.None, 1985, https://doi.org/10.1557/proc-111-141