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Home  >  Journal list  >  MATERIALS TRANSACTIONS  >  Vol.57  No.3 (2016)  >  pp.302-304

MATERIALS TRANSACTIONS
<<Previous article Vol.57  No.3 (2016)   pp.302 - 304 Next article>>

Ligand-Driven Spin-Crossover Behavior of FeII Molecules

Do Viet Thang1) 2), Nguyen Van Thanh1), Nguyen Thi Hien1), Nguyen Huy Sinh1) 3), Nguyen Anh Tuan1) 4) 5)
1) Faculty of Physics, VNU University of Science 2) Faculty of Science, Haiphong University 3) Hung Yen University of Technology and Education 4) Hanoi Metropolitan University 5) Japan Advanced Institute of Science and Technology

In order to explore a way to tailor thermal hysteresis behavior of spin-crossover (SCO) complexes, a series of seven FeII(LX2) complexes with different ligand configurations has been designed or reconstructed. These FeII(LX2) complexes differ in axial ligands X = Py, CNPY, NC5H4CH3, NC5H4OCH3, NC5H4Cl, X = NC5H4Br, and Him. Geometric structure, electronic structure, and magnetic properties of FeII(LX2) complexes have been investigated using density-functional theory with full geometry optimization. Our calculated results show that the spin-state electrostatic-energy difference (ΔU) of these FeII SCO complexes can be tailored by adjusting the pKa constant of axial ligands X. The increase of ΔU of these FeII SCO complexes from −12.18 eV to 6.64 eV results from the increase of pKa constant of axial ligands X from 1.10 to 7.00. The role of axial ligands X in determining SCO behavior of FeII SCO complexes has been revealed. In addition, our previous study (N. A. Tuan: J. Appl. Phys. 111 (2012) 07D101) demonstrated that thermal hysteresis of spin-crossover increased with the ΔU of FeII SCO complexes. These results would give some hints into how thermal hysteresis can be tailored in FeII SCO complexes.


Keyword:
spin crossover, computational materials design, Fe complexes, thermal hysteresis, ligand effect

Received: September 14, 2015
Accepted: December 24, 2015 , Published online: February 25, 2016

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