Abstract
The electrostatic energy of the alkali-metal-doped polyacetylene lattice is calculated for two possible structures of the dopant sublattice. It is shown that the lower energy one is that in which the dopant ions in different channels are related by simple lattice translations. The migration of a single alkali metal ion through the channel is modelled by considering a unit cell consisting of several hundred atoms and eight channels, in one of which the dopant is a single ion. By calculating the electrostatic contribution to the lattice energy for different configurations of this ion, the energy barrier for ion migration is estimated to be 0.1 eV.
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