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.