Pereira Junior Marcelo Lopes, Ribeiro Junior Luiz Antonio
University of Brasília, Campus Planaltina, PPG-CIMA, 73345-010, Brasília, DF, Brazil.
International Center for Condensed Matter Physics, University of Brasília, PO Box 04531, 70.919-970, Brasília, DF, Brazil.
J Mol Model. 2017 Mar;23(3):89. doi: 10.1007/s00894-017-3244-9. Epub 2017 Feb 22.
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.
在包含晶格弛豫的二维霍尔斯坦 - 佩尔斯模型范围内，从理论上研究了有机分子晶体中的极化子稳定性。特别地，该研究聚焦于设计一个模型哈密顿量，它能够恰当地描述不同模型低聚并苯晶体中的极化子性质。研究结果表明，一组参数的合适选择可以起到区分模型晶体的作用，因此，观察到了这些系统中与极化子稳定性相关的不同性质。重要的是，通过研究极化子的电子局域化强调了该模型的实用性，这为深入理解低聚并苯晶体中与极化子稳定性相关的性质提供了帮助。
