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Ab initio studies of soliton defects in trans-polyacetylene

✍ Scribed by Fredriksson, Claes; Stafström, Sven


Book ID
123433174
Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
191 KB
Volume
43
Category
Article
ISSN
0379-6779

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Ab initio Hartree—Fock studies of the bi
✍ C. Fredriksson; S. Stafström 📂 Article 📅 1992 🏛 Elsevier Science 🌐 English ⚖ 361 KB

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