Role of Edge Atoms in the Hysteretic Behaviour of 3D Spin Crossover Nanoparticles Revealed by an Ising-Like Model

被引：23

作者：

Chiruta, Daniel ^{[1
,2
,3
]}

Linares, Jorge ^{[1
]}

Dimian, Mihai ^{[3
]}

Alayli, Yasser ^{[2
]}

Garcia, Yann ^{[4
]}

机构：

[1] Univ Versailles St Quentin En Yvelines, GEMaC, CNRS UVSQ UMR 8635, F-78035 Versailles, France

[2] Univ Versailles St Quentin En Yvelines, LISV, F-78140 Velizy Villacoublay, France

[3] Stefan Cel Mare Univ, Dept Elect Engn & Comp Sci, Suceava 720229, Romania

[4] Catholic Univ Louvain, Inst Condensed Matter & Nanosci, Mol Solids & React IMCN MOST, B-1348 Louvain, Belgium

来源：

EUROPEAN JOURNAL OF INORGANIC CHEMISTRY | 2013年 / 2013卷 / 29期

关键词：

Ising-like models; Spin crossover; Cooperative effects; Edge atoms; Metal-organic frameworks; THERMAL HYSTERESIS; PHASE-TRANSITIONS; IRON(II) COMPLEXES; PRESSURE; LIGHT; MOSSBAUER; COMPOUND; CRYSTAL; SYSTEMS; BPYM;

D O I：

10.1002/ejic.201300757

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

We have applied a phenomenological two-level Ising-like model to study the case of 3D coordination polymers showing strongly cooperative but incomplete spin-transition behaviour. Our numerical results focus on nanoparticles of the cyanide-bridged 3D network Fe(pyrazine)[Pt(CN)(4)], considering several factors (i.e. temperature, pressure), the role of short- and long-range interactions and the system size. To be consistent with the experimental studies on a nanometric scale, we used a semiexact method (Monte Carlo entropic sampling) to solve a system that contains molecules on each surface in the high-spin state (edge atoms). A preliminary analysis of the short-range antiferromagnetic case has been carried out to illustrate the three-step transition case.

引用

页码：5086 / 5093

页数：8

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