Molecular dynamics of spin crossover: The (P,T) phase diagram of [Fe(PM-BIA)2(NCS)2]

A. Marbeuf, S. F. Matar, P. Négrier, Lara Kabalan, J. F. Létard, P. Guionneau

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

The spin crossover properties and the domains of existence of the different phases for the [Fe(PM-BIA)2(-NCS)2] complex are obtained from combining DFT and classical molecular dynamics (MD). The potential energy surfaces expressed in the Morse form for Fe-N interactions are deduced from molecular DFT calculations and they allow producing Infra Red and Raman frequencies. These Fe-N potentials inserted in a classical force field lead from MD calculations to the relative energies of the high spin and low spin configurations of the orthorhombic structure. The MD investigations have also allowed assessing the experimental (P, T) phase diagram by showing the monoclinic polymorph in its two spin-states, and generating two triple points.

Original languageEnglish
Pages (from-to)25-34
Number of pages10
JournalChemical Physics
Volume420
DOIs
Publication statusPublished - 2013
Externally publishedYes

Fingerprint

Phase diagrams
Molecular dynamics
crossovers
phase diagrams
molecular dynamics
Discrete Fourier transforms
Potential energy surfaces
Polymorphism
field theory (physics)
Infrared radiation
potential energy
configurations
interactions
energy

Keywords

  • (P,T) phase diagram
  • DFT
  • Molecular dynamics
  • Spin-crossover complex

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Physics and Astronomy(all)

Cite this

Molecular dynamics of spin crossover : The (P,T) phase diagram of [Fe(PM-BIA)2(NCS)2]. / Marbeuf, A.; Matar, S. F.; Négrier, P.; Kabalan, Lara; Létard, J. F.; Guionneau, P.

In: Chemical Physics, Vol. 420, 2013, p. 25-34.

Research output: Contribution to journalArticle

Marbeuf, A. ; Matar, S. F. ; Négrier, P. ; Kabalan, Lara ; Létard, J. F. ; Guionneau, P. / Molecular dynamics of spin crossover : The (P,T) phase diagram of [Fe(PM-BIA)2(NCS)2]. In: Chemical Physics. 2013 ; Vol. 420. pp. 25-34.
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