Microscopic theory of cooperative spin crossover: Interaction of molecular modes with phonons

The Journal of Chemical Physics
A V PaliiSophia I Klokishner

Abstract

In this article, we present a new microscopic theoretical approach to the description of spin crossover in molecular crystals. The spin crossover crystals under consideration are composed of molecular fragments formed by the spin-crossover metal ion and its nearest ligand surrounding and exhibiting well defined localized (molecular) vibrations. As distinguished from the previous models of this phenomenon, the developed approach takes into account the interaction of spin-crossover ions not only with the phonons but also a strong coupling of the electronic shells with molecular modes. This leads to an effective coupling of the local modes with phonons which is shown to be responsible for the cooperative spin transition accompanied by the structural reorganization. The transition is characterized by the two order parameters representing the mean values of the products of electronic diagonal matrices and the coordinates of the local modes for the high- and low-spin states of the spin crossover complex. Finally, we demonstrate that the approach provides a reasonable explanation of the observed spin transition in the [Fe(ptz)6](BF4)2 crystal. The theory well reproduces the observed abrupt low-spin → high-spin transition and the tempe...Continue Reading

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Citations

Nov 25, 2016·Journal of Computational Chemistry·Salvador Cardona-Serra, Stefano Sanvito
Mar 30, 2017·The Journal of Physical Chemistry Letters·L Escalera-MorenoE Coronado
Sep 26, 2020·Physical Review Letters·Lei Gu, Ruqian Wu
Jul 29, 2017·Scientific Reports·Michel van Veenendaal
Jul 18, 2020·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Juliusz Adam WolnyChristian Gero Dominik von Malotki
Apr 14, 2020·The Journal of Physical Chemistry. a·S M Ostrovsky, S I Klokishner
Sep 3, 2021·Journal of the American Chemical Society·Miguel Gakiya-TeruyaMichael Shatruk
Sep 29, 2021·Physical Chemistry Chemical Physics : PCCP·Sophia KlokishnerMarianna Roman

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