Magnetic fingerprint of dithiazolyl-based molecule magnets
Magnetic bistability in organic-radical based materials has attracted significant interest due to its potential application in electronic devices. The First-Principles Bottom-Up study herein presented aims at elucidating the key factors behind the different magnetic response of the low and high temp...
| Autores: | , , , , , , |
|---|---|
| Tipo de documento: | artigo |
| Estado: | Versión aceptada para publicación |
| Data de publicação: | 2018 |
| País: | España |
| Recursos: | Universidad de Barcelona |
| Repositório: | Dipòsit Digital de la UB |
| OAI Identifier: | oai:diposit.ub.edu:2445/154183 |
| Acesso em linha: | https://hdl.handle.net/2445/154183 |
| Access Level: | Acceso aberto |
| Palavra-chave: | Sulfurs Polímers Sulfides Polymers |
| Resumo: | Magnetic bistability in organic-radical based materials has attracted significant interest due to its potential application in electronic devices. The First-Principles Bottom-Up study herein presented aims at elucidating the key factors behind the different magnetic response of the low and high temperature phases of four different switchable dithiazolyl (DTA)-based compounds. The drastic change in the magnetic response upon spin transition is always due to changes in the JAB magnetic interactions between adjacent radicals along the π-stacks of the crystal, which in turn are driven mostly by changes in interplanar distance and degree of lateral slippage, according to the interpretation of a series of magneto-structural correlation maps. Furthermore, specific geometrical dispositions have been recognized as a ferromagnetic fingerprint in such correlations. Our results thus show that a proper substitution of the chemical skeleton attached to the DTA ring could give rise to new organic materials with dominant ferromagnetic interactions. |
|---|