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An ab initio approach to phonon spectrum of trans -polyacetylene

โœ Scribed by Wu, C Q; Fu, R T; Li, Z Q; Kawazoe, Y


Book ID
120589687
Publisher
Institute of Physics
Year
1997
Tongue
English
Weight
75 KB
Volume
9
Category
Article
ISSN
0953-8984

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We have performed split valence ab initio Hartree-Fock calculations of the total binding energy, EB, of charged solitons to donor impurities in doped trans-polyacetylene. The total energy is calculated for a system with the soliton pinned to the impurity and for a system where the soliton is isolate