Ferrocene-zeolite interactions measured by inelastic neutron scattering

被引：3

作者：

Kemner, E

Overweg, AR

Jayasooriya, UA

Parker, SF

de Schepper, IM

Kearley, GJ

机构：

[1] Delft Univ Technol, Interfac Reactor Inst, NL-2629 JB Delft, Netherlands

[2] Univ E Anglia, Sch Chem Sci, Norwich NR4 7TJ, Norfolk, England

[3] Rutherford Appleton Lab, ISIS Facil, Didcot OX11 0QX, Oxon, England

来源：

APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING | 2002年 / 74卷 / Suppl 1期

关键词：

Crystal structure - Iron - Molecular dynamics - Molecular orientation - Molecular sieves - Molecular vibrations - Neutron scattering - Probability density function;

D O I：

10.1007/s003390101237

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The measured inelastic neutron scattering vibrational spectrum of ferrocene, Fe(C5H5)(2), in the supercages of KY zeolite is compared with that of solid ferrocene. Only small differences between these spectra are observed. It is shown that these differences are compatible with those calculated by ab initio calculations taking account only of the geometry of the ferrocene and ignoring the molecular environment. We conclude that the ferrocene-zeolite interactions are rather weak, and comparable with the intermolecular interactions in solid ferrocene.

引用

页码：S1368 / S1370

页数：3

共 6 条

[1] AN ALL-ELECTRON NUMERICAL-METHOD FOR SOLVING THE LOCAL DENSITY FUNCTIONAL FOR POLYATOMIC-MOLECULES [J].