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

共 32 条

[21] LASER MULTIPHOTON DISSOCIATION-MULTIPHOTON IONIZATION AND PHOTOELECTRON-SPECTROSCOPY OF FE(C5H5)2, CO(C5H5)2, AND NI(C5H5)2 [J].

NILES, S ;

PRINSLOW, DA ;

WIGHT, CA ;

ARMENTROUT, PB .

JOURNAL OF CHEMICAL PHYSICS, 1992, 97 (05) :3115-3125

[22] MULTIPHOTON IONIZATION OF VANADOCENE AND FERROCENE AT 248 NM AND 193 NM WAVELENGTH-DEPENDENT COMPETITION BETWEEN DISSOCIATION AND IONIZATION [J].

OPITZ, J ;

HARTER, P .

INTERNATIONAL JOURNAL OF MASS SPECTROMETRY, 1992, 121 (03) :183-199

[23] THE ELECTRONIC AND MOLECULAR-STRUCTURE OF FERROCENE [J].

PARK, C ;

ALMLOF, J .

JOURNAL OF CHEMICAL PHYSICS, 1991, 95 (03) :1829-1833

[24] ATOMS, MOLECULES, SOLIDS, AND SURFACES - APPLICATIONS OF THE GENERALIZED GRADIENT APPROXIMATION FOR EXCHANGE AND CORRELATION [J].

PERDEW, JP ;

CHEVARY, JA ;

VOSKO, SH ;

JACKSON, KA ;

PEDERSON, MR ;

SINGH, DJ ;

FIOLHAIS, C .

PHYSICAL REVIEW B, 1992, 46 (11) :6671-6687

[25] THEORETICAL-STUDY OF THE CHEMICAL BONDING IN NI(C2H4) AND FERROCENE [J].

PIERLOOT, K ;

PERSSON, BJ ;

ROOS, BO .

JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (11) :3465-3472

[26]

PORTERFIELD W, 1993, INORG CHEM, pCH13

[27] A CROSSED LASER-MOLECULAR BEAM STUDY OF THE ONE AND 2 PHOTON DISSOCIATION DYNAMICS OF FERROCENE AT 193 AND 248 NM [J].

RAY, U ;

HOU, HQ ;

ZHANG, ZG ;

SCHWARZ, W ;

VERNON, M .

JOURNAL OF CHEMICAL PHYSICS, 1989, 90 (08) :4248-4257

[28]

Seminario J. M., 1995, THEORETICAL COMPUTAT, V2

[29] A LOCAL DENSITY FUNCTIONAL-STUDY OF THE STRUCTURE AND VIBRATIONAL FREQUENCIES OF MOLECULAR TRANSITION-METAL COMPOUNDS [J].

SOSA, C ;

ANDZELM, J ;

ELKIN, BC ;

WIMMER, E ;

DOBBS, KD ;

DIXON, DA .

JOURNAL OF PHYSICAL CHEMISTRY, 1992, 96 (16) :6630-6636

[30] COMPUTER EXPERIMENTS ON CLASSICAL FLUIDS .I. THERMODYNAMICAL PROPERTIES OF LENNARD-JONES MOLECULES [J].

VERLET, L .

PHYSICAL REVIEW, 1967, 159 (01) :98-+

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