AI Article Synopsis
- The research uses Car-Parrinello molecular dynamics simulations to study how a single K or Na atom behaves on the surface of a C(60) molecule at temperatures up to 300 K.
- The simulations confirm earlier experimental theories about the movement of these alkali metal atoms, showing they can move along the surface and even away from it.
- The observed dynamics of the alkali metal atoms vary from diffusive motion to more free orbital motion over time scales of a few picoseconds.
Article 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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| http://dx.doi.org/10.1063/1.3489421 | DOI Listing |
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