Eur. Phys. J. D 51, 369-374 (2009)
https://doi.org/10.1140/epjd/e2008-00262-4

Ab-initio molecular dynamical study of a single transition metal atom on fullerene C₆₀: the case of Ta

¹ High Pressure Physics Division, Physics Group, Bhabha Atomic Research Centre, Trombay, Mumbai, 400085, India
² Institute of Physics, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki, 305-8571, Japan
³ Institut de Physique et Chimie des Matériaux, UMR 7504 CNRS-Université Louis Pasteur, BP 43, 23 rue du Loess, 67034 Stasbourg Cedex 2, France

Corresponding author: ^a lavanya@barc.gov.in

Received: 23 April 2008
Revised: 5 November 2008
Published online: 9 January 2009

Abstract

We report the first-principles Car-Parrinello molecular dynamics study of the behaviour of a single transition metal Ta atom on fullerene C₆₀, at different temperatures, and for both neutral and charged clusters. We seek to characterise the motion of the lone Ta metal atom on the C₆₀ surface, contrasting its behaviour both with that of three Ta atoms, as well as with a single alkali metal atom on the cage surface. Our earlier simulations on C₆₀Ta₃ had revealed that the Ta atoms on the surface of the fullerene are affected by a rather high mobility, and that the motion of these atoms is highly correlated due to Ta-atom-Ta-atom attraction. Earlier, experimental studies of a single metal atom (K, Rb) on the surface of a C₆₀ molecule had led to the inference that at room temperature the metal atom skates freely over the surface, the first direct evidence for which was presented by us in earlier first principles molecular dynamical simulations.