A MOLECULAR-DYNAMICS COMPUTER STUDY OF WINDOW FLUCTUATIONS IN ZEOLITE-A

被引：27

作者：

SMIRNOV, KS ^{[1
]}

BOUGEARD, D ^{[1
]}

机构：

[1] UNIV SCI & TECHNOL LILLE,CNRS,SPECTROCHIM INFRAROUGE & RAMAN LAB,BAT C5,F-59655 VILLENEUVE DASCQ,FRANCE

来源：

ZEOLITES | 1994年 / 14卷 / 03期

关键词：

MOLECULAR DYNAMICS; ZEOLITE-A; WINDOW DEFORMATIONS; VIBRATIONAL SPECTROSCOPY;

D O I：

10.1016/0144-2449(94)90156-2

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：

A molecular dynamics study of the window fluctuations in Na and K zeolite A was carried out. The results show that the extraframework cations significantly affect both the mean value of the diameter and the amplitude of the fluctuations of the windows in the zeolite. The calculated spectral density of the window deformations shows the most prominent peak around 100 cm-1. The window characteristics are dependent on the nature of the cations, namely, on their atomic mass and polarizability.

引用

页码：203 / 207

页数：5

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