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• W2092758981 endingPage "12574" @default.
• W2092758981 startingPage "12566" @default.
• W2092758981 abstract "Constant-pressure molecular-dynamics simulations of rigid, infinitely long polyacetylene chains were performed for various temperatures and pressures. The experimentally observed anisotropic lattice thermal expansion and compressibility were qualitatively well reproduced by the simulations. The model lattice exhibits considerable jump diffusion along chain axes already at room temperature, with the onset of liquidlike diffusion above 400 K accompanied by orientational disorder of chain projections in the ab plane. The polarized vibrational density of states for Eensuremath{le}25 meV is in good agreement with G(E) spectra derived from inelastic incoherent neutron-scattering experiments. By analyzing different contributions to chain motions, peaks in G(E) at 3.5, ensuremath{sim}8, and ensuremath{sim}20 meV can be assigned to rigid-chain vibrations along the chain axis, vibrations in the ab plane, and chain librations, respectively." @default.
• W2092758981 created "2016-06-24" @default.
• W2092758981 creator A5006032565 @default.
• W2092758981 creator A5090588602 @default.
• W2092758981 date "1993-11-01" @default.
• W2092758981 modified "2023-09-23" @default.
• W2092758981 title "Molecular-dynamics simulation of crystallinetrans-polyacetylene" @default.
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• W2092758981 doi "https://doi.org/10.1103/physrevb.48.12566" @default.
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