Helical polyacetylene: a first-principles approach.

Springborg M.

The recently developed first-principles linear muffin-tin orbital method for calculating the electronic structures of helical polymers is applied to helical polyacetylene. By rotating planar trans- or cis-polyacetylene about every second carbon-carbon bond a continuous transformation between the isomers is obtained. The total energy versus the rotation angle and the band structure for some selected helical geometries are presented and discussed.

Physical Review B, 37 1218-27, 1988.

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