Polaron stability in oligoacene crystals
The polaron stability in organic molecular crystals is theoretically investigated in the scope of a two-dimensional Holstein–Peierls model that includes lattice relaxation. Particularly, the investigation is focused on designing a model Hamiltonian that can address properly the polaron properties in...
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| Veröffentlicht in: | Journal of molecular modeling 2017-03, Vol.23 (3), p.89-6, Article 89 |
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| container_title | Journal of molecular modeling |
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| creator | Pereira Junior, Marcelo Lopes Ribeiro Junior, Luiz Antonio |
| description | The polaron stability in organic molecular crystals is theoretically investigated in the scope of a two-dimensional Holstein–Peierls model that includes lattice relaxation. Particularly, the investigation is focused on designing a model Hamiltonian that can address properly the polaron properties in different model oligoacene crystals. The findings showed that a suitable choice for a set of parameters can play the role of distinguishing the model crystals and, consequently, different properties related to the polaron stability in these systems are observed. Importantly, the usefulness of this model is stressed by investigating the electronic localization of the polaron, which provides a deeper understanding into the properties associated with the polaron stability in oligoacene crystals. |
| doi_str_mv | 10.1007/s00894-017-3244-9 |
| format | Article |
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| source | Springer Nature - Complete Springer Journals |
| subjects | Characterization and Evaluation of Materials Chemistry Chemistry and Materials Science Computer Appl. in Life Sciences Computer Applications in Chemistry Investigations Molecular Medicine Organic chemistry Original Paper Properties (attributes) Stability Stress relaxation Theoretical and Computational Chemistry Two dimensional models VI Symposium on Electronic Structure and Molecular Dynamics – VI SeedMol |
| title | Polaron stability in oligoacene crystals |
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