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

Andrew Palii; Serghei Ostrovsky; Oleg Reu; Boris Tsukerblat; Silvio Decurtins; Shi Xia Liu; Sophia Klokishner

doi:10.1021/acs.jpcc.6b04834

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

Andrew Palii, Serghei Ostrovsky, Oleg Reu, Boris Tsukerblat, Silvio Decurtins, Shi Xia Liu, Sophia Klokishner

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

16 Scopus citations

Abstract

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.

Original language	English
Pages (from-to)	14444-14453
Number of pages	10
Journal	Journal of Physical Chemistry C
Volume	120
Issue number	26
DOIs	https://doi.org/10.1021/acs.jpcc.6b04834
State	Published - 7 Jul 2016

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
General Energy
Physical and Theoretical Chemistry
Surfaces, Coatings and Films

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10.1021/acs.jpcc.6b04834

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title = "Diversity of Spin Crossover Transitions in Binuclear Compounds: Simulation by Microscopic Vibronic Approach",

abstract = "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.",

author = "Andrew Palii and Serghei Ostrovsky and Oleg Reu and Boris Tsukerblat and Silvio Decurtins and Liu, {Shi Xia} and Sophia Klokishner",

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T1 - Diversity of Spin Crossover Transitions in Binuclear Compounds

T2 - Simulation by Microscopic Vibronic Approach

AU - Palii, Andrew

AU - Ostrovsky, Serghei

AU - Reu, Oleg

AU - Tsukerblat, Boris

AU - Decurtins, Silvio

AU - Liu, Shi Xia

AU - Klokishner, Sophia

PY - 2016/7/7

Y1 - 2016/7/7

N2 - 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.

AB - 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.

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

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