Ab-initio molecular dynamical study of a single transition metal atom on fullerene C60: the case of Ta |
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Authors: | L. M. Ramaniah and M. Boero |
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Affiliation: | (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, France |
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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. |
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Keywords: | KeywordHeading" >PACS 61.48.+c Structure of fullerenes and related hollow molecular clusters 68.43.-h Chemisorption/physisorption: adsorbates on surfaces 71.15.Pd Molecular dynamics calculations (Car-Parrinello) and other numerical simulations 81.05.Tp Fullerenes and related materials |
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