Δημοσιεύσεις

Project Acronym: NASIFMAG
Title: Nanoparticle Surface and Interface Magnetism
Affiliation: national center for scientific research demokritos
Pi: Kalliopi Trohidou
Research Field: chemical sciences and materials

Charge distribution on the water/γ-Fe2O3 interface
by N. Ntallis, V. Peyre, R. Perzynski, E. Dubois and K.N. Trohidou
Abstract:
We have studied the charge distribution in the γ-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. .
Reference:
Charge distribution on the water/γ-Fe2O3 interface (N. Ntallis, V. Peyre, R. Perzynski, E. Dubois and K.N. Trohidou), In Journal of Magnetism and Magnetic Materials, volume 484, 2019.
Bibtex Entry:
@article{NTALLIS201974,
 title = {Charge distribution on the water/γ-Fe2O3 interface},
 journal = {Journal of Magnetism and Magnetic Materials},
 volume = {484},
 pages = {74 - 82},
 year = {2019},
 bibyear = {2019},
 issn = {0304-8853},
 doi = {https://doi.org/10.1016/j.jmmm.2019.03.132},
 url = {http://www.sciencedirect.com/science/article/pii/S0304885318327446},
 author = {N. Ntallis and V. Peyre and R. Perzynski and E. Dubois and K.N. Trohidou},
 abstract = {We have studied the charge distribution in the γ-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. .},
}