Topic
Bipolaron
About: Bipolaron is a research topic. Over the lifetime, 1335 publications have been published within this topic receiving 29154 citations. The topic is also known as: bipolarons.
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TL;DR: In this paper, the Schrodinger equation of a two-level system with diagonal Hamiltonian elements was solved by stochastic processes, and the temperature effect in the exciton and bipolaron mechanisms proposed for organic magnetoresistance was discussed.
2 citations
TL;DR: In this article, a spin polarized self-assembled monolayer (SPSAM) was used to tune the spin-dependent coupling between electrode and organic polymer, and the spin injection can be realized by both the spin selection and spin manipulation effects of the SPSAM.
2 citations
TL;DR: FAPESP under Grant 2016/02503-8, CNPq, as well as by the Basque Government through the grant IT641-13 as mentioned in this paper, were used to support the work of as mentioned in this paper.
Abstract: FAPESP under Grant 2016/02503-8, CNPq, as well as by the Basque Government through the grant IT641-13
2 citations
TL;DR: In this paper, the double-bond system was investigated from a mechanistic point of view, and in terms of polarons, the reactions involving double bonds were discussed and discussed.
2 citations
TL;DR: In this article, the infrared and Raman spectra of biphenyle, the aromatic A-phase dimer and a quinoidal B-phase polyparaphenylene at Density Functional Theory (DFT) level using a Becke-3 exchange and a Lee-Yang-Parr correlation functional (B3LYP).
Abstract: We have calculated infrared and Raman spectra of biphenyle, the aromatic A-phase dimer and of a quinoidal B-phase dimer of polyparaphenylene at Density Functional Theory (DFT) level using a Becke-3 exchange and a Lee-Yang-Parr correlation functional (B3LYP). We found in both types of spectra features typical for the two phases, which offer the possibility to detect the presence of a quinoidal chain segment in conducting samples of the polymer. Together with more sophisticated future calculations on longer oligomers and on higher level of calculation, it should be possible to gauge intensity ratios in the spectra theoretically so that bipolarons could be found and their width be estimated spectroscopically. This is due to the fact that usually only within a bipolaron the B-phase is fully formed, which is not the case in a singly charged polaron. Calculations on neutral model molecules, while bipolarons are doubly charged, can be used for the purpose because in bipolarons the two like charges are usually quite localized in the parts of the bipolaron where the phase is changed from A to B on one side of the bipolaron or from B to A on the other side. Further, we found very interesting features useful for bipolaron detection, which are connected with mostly intra-ring motions of the atoms and thus the use of dimers, as model seems to be justified. For example, the Raman spectra of the B-phase show lines ten times more intense than the aromatic phase, which are due to ring breathing and ring deformations. To obtain quantitative informations about the atomic motions involved in each line in the spectra, in addition the Potential Energy Distribution of each normal mode among symmetry coordinates was calculated.
2 citations