Diversity of Spin Crossover Transitions in Binuclear Compounds: Simulation by Microscopic Vibronic Approach
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PALII, Andrew, OSTROVSKY, Sergei M., REU, Oleg, TSUKERBLAT, Boris S., DECURTINS, Silvio, LIU, Shi-Xia, KLOKISHNER, Sophia I.. Diversity of Spin Crossover Transitions in Binuclear Compounds: Simulation by Microscopic Vibronic Approach. In: Journal of Physical Chemistry C, 2016, vol. 120, pp. 14444-14453. ISSN 1932-7447. DOI: https://doi.org/10.1021/acs.jpcc.6b04834
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Journal of Physical Chemistry C
Volumul 120 / 2016 / ISSN 1932-7447 /ISSNe 1932-7455

Diversity of Spin Crossover Transitions in Binuclear Compounds: Simulation by Microscopic Vibronic Approach

DOI:https://doi.org/10.1021/acs.jpcc.6b04834

Pag. 14444-14453

Palii Andrew12, Ostrovsky Sergei M.1, Reu Oleg1, Tsukerblat Boris S.3, Decurtins Silvio4, Liu Shi-Xia4, Klokishner Sophia I.1
 
1 Institute of Applied Physics, Academy of Sciences of Moldova,
2 Institute of Problems of Chemical Physics, Russian Academy of Sciences,
3 Ben-Gurion University of the Negev,
4 University of Bern
 
 
Disponibil în IBN: 16 decembrie 2022


Rezumat

A new microscopic approach to the problem of cooperative spin crossover in molecular crystals containing binuclear complexes as structural units has been developed. The cooperative interaction arising from the coupling of the molecular mode to the acoustic phonons represents the cornerstone of the approach. Another important ingredient of the model is the Coulomb interaction between the spin crossover ions in the binuclear cluster that is different in the ls-ls, hs-ls, and hs-hs states (ls, low spin; hs, high spin). The suggested approach makes it possible to reproduce all types of transitions observed in binuclear compounds including two-step transitions. The applicability of the developed approach is illustrated by the interpretation of the experimental data on spin transitions for the binuclear [{Fe(bpym)(NCSe)2}2bpym] and [{Fe(bt)(NCS)2}2bpym] cluster compounds. 

Cuvinte-cheie
acoustic phonons, Binuclear complexes, Binuclear compounds, Cluster compounds, Cooperative interactions, Spin transition, Spin-crossover transitions, Step transitions