Mobility of a single alkali metal atom on fullerene C60: first principles molecular dynamical study
Lavanya M Ramaniah1, Mauro Boero
1High Pressure and Synchrotron Radiation Physics Division, Physics Group, Bhabha Atomic Research Centre, Trombay, Mumbai 400085, India. lavanya@barc.gov.in
Abstract:
The dynamical behavior of a single K or Na alkali metal atom on the surface of a C(60) molecule is investigated via Car-Parrinello molecular dynamics simulations in a temperature range up to 300 K. These provide direct evidence for the heteroatom motion, postulated earlier in pioneering experiments, and show that an alkali metal atom can move both on the surface and radially outward from the surface, resulting in a dynamics ranging from diffusive to free orbital motion, on time-scales of up to a few picoseconds.
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