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Symmetry breaking of full face-to-face arrangement of homonuclear π-electron molecules in 1-D stacks

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http://pubman.mpdl.mpg.de/cone/persons/resource/persons48889

Tyutyulkov,  N.
MPI for Polymer Research, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons48459

Müllen,  Klaus
MPI for Polymer Research, Max Planck Society;

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Tyutyulkov, N., Staykov, A., Müllen, K., & Dietz, F. (2003). Symmetry breaking of full face-to-face arrangement of homonuclear π-electron molecules in 1-D stacks. Chemical Physics Letters, 373(3-4), 314-318.


Cite as: http://hdl.handle.net/11858/00-001M-0000-000F-61FA-0
Abstract
We investigate a new type of structural instability of regular I-D molecular stacks consisting of homonuclear disc-like molecules, in particular of polycyclic aromatic hydrocarbons. If the repeating units are separated by mirror planes of symmetry, it is shown that the interaction energy of such systems is non-bonding, i.e., the ground state is unstable with regard to a distorsion which eliminates the symmetry plane. (C) 2003 Elsevier Science B.V. All rights reserved.