Charge distribution on the water/γ-Fe2O3 interface

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS

卷:484

Article

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

[1] NCSR Demokritos, Inst Nanosci & Nanotechnol, Aghia Paraskevi, Greece

[2] UPMC Univ Paris 06, Sorbonne Univ, CNRS, Lab PHENIX, Case 51,4 Pl Jussieu, F-75005 Paris, France

关键词: DFT;    gamma-Fe2O3 nanoparticles;    Charge distribution;    Water molecules;   

DOI  :  10.1016/j.jmmm.2019.03.132

来源: Elsevier

【 摘 要 】

We have studied the charge distribution in the gamma-Fe2O3 interface with H2O, 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.

【 授权许可】

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