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 language | English |
|---|---|
| Pages (from-to) | 25-34 |
| Number of pages | 10 |
| Journal | Chemical Physics |
| Volume | 420 |
| DOIs | |
| Publication status | Published - 2013 |
| Externally published | Yes |
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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 journal › Article
}
TY - JOUR
T1 - Molecular dynamics of spin crossover
T2 - The (P,T) phase diagram of [Fe(PM-BIA)2(NCS)2]
AU - Marbeuf, A.
AU - Matar, S. F.
AU - Négrier, P.
AU - Kabalan, Lara
AU - Létard, J. F.
AU - Guionneau, P.
PY - 2013
Y1 - 2013
N2 - 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.
AB - 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.
KW - (P,T) phase diagram
KW - DFT
KW - Molecular dynamics
KW - Spin-crossover complex
UR - http://www.scopus.com/inward/record.url?scp=84881250701&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84881250701&partnerID=8YFLogxK
U2 - 10.1016/j.chemphys.2013.04.013
DO - 10.1016/j.chemphys.2013.04.013
M3 - Article
VL - 420
SP - 25
EP - 34
JO - Chemical Physics
JF - Chemical Physics
SN - 0301-0104
ER -