Abstract
We report on density functional theory studies of the electronic structure and magnetic properties of Möbius-[ n]cyclacenes. The geometry of Möbius bands presents a modulation of bond lengths that is needed to accommodate the twist. This modulation takes the form of bond alternation defects analogous to those of solitons in polyacetylene. The ground state of all Möbius bands is a triplet, with a spin density distribution that follows the bond length modulation. A molecular dynamics simulation of the Möbius cyclacene at 300 K shows that the twist travels around the belt inducing a magnetic current.
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