Premium
Role of Edge Atoms in the Hysteretic Behaviour of 3D Spin Crossover Nanoparticles Revealed by an Ising‐Like Model
Author(s) -
Chiruta Daniel,
Linares Jorge,
Dimian Mihai,
Alayli Yasser,
Garcia Yann
Publication year - 2013
Publication title -
european journal of inorganic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 1434-1948
DOI - 10.1002/ejic.201300757
Subject(s) - spin crossover , chemistry , ising model , antiferromagnetism , monte carlo method , nanoparticle , condensed matter physics , pyrazine , coordination polymer , spin (aerodynamics) , enhanced data rates for gsm evolution , statistical physics , chemical physics , nanotechnology , crystal structure , thermodynamics , crystallography , physics , materials science , stereochemistry , telecommunications , statistics , mathematics , computer science
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.