Charge distribution on the water/γ-Fe 2 O 3 interface

N. Ntallis , V. Peyre (1) , R. Perzynski (1) , E. Dubois (1) , K.N. N Trohidou (2)

1 PHENIX - PHysicochimie des Electrolytes et Nanosystèmes InterfaciauX
2 DMS - Institute of Materials Science [Athens]

We have studied the charge distribution in the γ-Fe 2 O 3 interface with H 2 O, for two different structures (films and spherical nanoparticles) with Density functional (DFT) molecular dynamics calculations. Our results show that the adsorption energy depends on the shape of the surface and in the case of the films also on the orientation of the crystal and that the ionic state of iron atoms increases with the addition of water in both structures while the magnetic moments of the structures do not show any significant change. The mean displacement of the charge with temperature is significant only in the spherical nanoparticles. The average electrostatic potential decreases with the addition of water and shows an oscillatory behavior near the surface. .

Mots clés: DFT; water molecules; γ-Fe2O3 nanoparticles; charge distribution; γ-Fe 2 O 3 nanoparticles

Domaines: Chimie théorique et/ou physique; Physique Numérique [physics.comp-ph]; Chimie-Physique [physics.chem-ph]

N. Ntallis, V. Peyre, R. Perzynski, E. Dubois, K.N. N Trohidou. Charge distribution on the water/γ-Fe 2 O 3 interface. Journal of Magnetism and Magnetic Materials, 2019, 484, pp.74-82. ⟨10.1016/j.jmmm.2019.03.132⟩. ⟨hal-02403701⟩