A theoretical study of the thermal fragmentation of ferrocene

被引：35

作者：

Elihn, K ^{[1
]}

Larsson, K ^{[1
]}

机构：

[1] Uppsala Univ, Angstrom Lab, Dept Chem Mat, S-75121 Uppsala, Sweden

来源：

THIN SOLID FILMS | 2004年 / 458卷 / 1-2期

基金：

瑞典研究理事会;

关键词：

binding energy; clusters; computer simulation; ferrocene;

D O I：

10.1016/j.tsf.2003.12.058

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A theoretical investigation was performed to study different properties of the ferrocene molecule at various temperatures. The binding energies of ferrocene at 0 K were calculated by using density functional theory. The Fe-C, C-C and C-H bonds were especially examined. The study at elevated temperatures was performed by using ab initio molecular dynamics. Simulations at 1000 and 2000 K showed fragmentation while no decomposition of ferrocene was observed at 300 K. (C) 2003 Elsevier B.V. All rights reserved.

引用

页码：325 / 329

页数：5

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