Inelastic neutron scattering spectra of zeolite frameworks - experiment and modeling

被引：28

作者：

Jobic, H

Smirnov, KS

Bougeard, D

机构：

[1] Univ Sci & Technol Lille, CNRS, UMR 8516, Lab Spectrochim Infrarouge & Raman, F-59655 Villeneuve Dascq, France

[2] Inst Rech Catalyse, CNRS, F-69626 Villeurbanne, France

来源：

CHEMICAL PHYSICS LETTERS | 2001年 / 344卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(01)00686-8

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Inelastic neutron scattering spectra of silicalite, Na-ZSM-5, zeolites X, and Y are measured and compared with the spectra obtained by molecular dynamics simulations of the zeolitic frameworks. Comparison of the spectra shows a good general agreement of the experimental and modeling results, indicating that a generalized force field correctly describes the dynamics of the frameworks. Some discrepancies are observed. They are assigned to defects in the samples and to the neglect of electrostatic interactions in the force field model. (C) 2001 Elsevier Science BN, All rights reserved.

引用

页码：147 / 153

页数：7

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