TY - JOUR
T1 - Symmetry breaking of full face-to-face arrangement of homonuclear π-electron molecules in 1-D stacks
AU - Tyutyulkov, N.
AU - Staykov, A.
AU - Müllen, K.
AU - Dietz, F.
N1 - Funding Information:
This work was supported by the Max-Planck Gesellschaft, DISCEL, PODOS, projects (N.T.).
PY - 2003/5/20
Y1 - 2003/5/20
N2 - We investigate a new type of structural instability of regular 1-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.
AB - We investigate a new type of structural instability of regular 1-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.
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U2 - 10.1016/S0009-2614(03)00591-8
DO - 10.1016/S0009-2614(03)00591-8
M3 - Article
AN - SCOPUS:0037992479
SN - 0009-2614
VL - 373
SP - 314
EP - 318
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 3-4
ER -