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• W1978798468 abstract "We perform ab initio calculations within the local density approximation for infinite, isolated chains of poly(para-phenylene) (PPP) and poly(para-phenylene-vinylene) (PPV). Phonon frequencies at $stackrel{ensuremath{rightarrow}}{k}=stackrel{ensuremath{rightarrow}}{0}$ and structural properties are investigated with special focus on the ring-torsion barriers. Our results for PPV indicate a planar geometry, while for PPP we find a ring-torsion potential that is not affected by next-nearest-neighbor rings. This suggests the existence of a multiply degenerate ground state for PPP, with chiral, ordered, or random angle-alternating configurations having the same energy. In addition, we couple these results to a simple molecular-dynamics simulation in order to investigate the finite temperature behavior of the systems." @default.
• W1978798468 created "2016-06-24" @default.
• W1978798468 creator A5054716258 @default.
• W1978798468 creator A5080142152 @default.
• W1978798468 date "2003-05-09" @default.
• W1978798468 modified "2023-09-30" @default.
• W1978798468 title "<i>Ab initio</i>calculations of structural and dynamical properties of<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mi mathvariant=normal>poly</mml:mi><mml:mo>(</mml:mo><mml:mi>p</mml:mi></mml:math>-phenylene) and poly(<i>p</i>-phenylene vinylene)" @default.
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• W1978798468 doi "https://doi.org/10.1103/physrevb.67.205205" @default.
• W1978798468 hasPublicationYear "2003" @default.
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