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Energetics and the magnetic state of Mn2 adsorbed on Au(111): Dimer bond distance dependence

dc.contributor.authorLópez Moreno, Sinhué
dc.contributor.authorMejía López, José
dc.contributor.authorMuñoz, Francisco J.
dc.contributor.authorCalles Martínez, Alipio Gustavo
dc.contributor.authorMorán López, José Luis
dc.identifier.citationS. López-Moreno, J. Mejía-López, Francisco Munoz, A. Calles, J.L. Morán-López, Energetics and the magnetic state of Mn2 adsorbed on Au(111): Dimer bond distance dependence, Journal of Magnetism and Magnetic Materials, Volume 403, 2016, Pages 172-180.
dc.description.abstract"In this work we present a theoretical study of the adsorption Mn2 dimer on the Au(111) surface. Here we use the density functional theory to construct a map of adsorption energies, EA, of Mn2 on a Au(111) surface as a function of interatomic bond distance, , among Mn atoms. We employed a 4×4 supercell of Au(111) surface which lead us to reach values in the range from 2.6 to 6.8 Å. To make a full study of the adsorption energies we considered the antiferromagnetic (AFM) and ferromagnetic (FM) states of the Mn2 on the surface. The energy landscape contains local minima when the Mn atoms are adsorbed above triangular sites and barriers that the Mn adatoms have to overcome when they move across the Au(111) surface along various paths. Our results show that the lowest energy state corresponds to the state in which the Mn atoms are next-nearest neighbors and are antiferromagnetically coupled. Furthermore, all the local minima with higher bonding energy are also those in the antiferromagnetic state. Nevertheless we find a short interval in which the FM state has lower energy than the AFM one. Finally, scanning tunneling microscope simulations for various dimer configurations on surface are reported."
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 Internacional
dc.subjectSupported manganese dimer
dc.subjectMagnetic bi-stability
dc.subjectDiffusion of Mn2
dc.titleEnergetics and the magnetic state of Mn2 adsorbed on Au(111): Dimer bond distance dependence
dc.rights.accessAcceso Abierto

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Attribution-NonCommercial-NoDerivatives 4.0 Internacional
Except where otherwise noted, this item's license is described as Attribution-NonCommercial-NoDerivatives 4.0 Internacional