Por favor, use este identificador para citar o enlazar este ítem: http://ipicyt.repositorioinstitucional.mx/jspui/handle/1010/2545
First-principles study of Mn3adsorbed on Au(111) and Cu(111) surfaces
ESTHER ELENA HERNANDEZ VAZQUEZ
SINHUE LOPEZ MORENO
Francisco Munoz
JOSE LUIS RICARDO CHAVEZ
JOSE LUIS MORAN LOPEZ
Acceso Abierto
Atribución-NoComercial-SinDerivadas
https://doi.org/10.1039/D1RA05714F
Initio molecular-dynamics
Total-energy calculations
Electronic-structure
Magnetic-properties
Transition
Clusters
Ni
Points
Co
"A theoretical study of the Mn trimer adsorbed on the noble metal surfaces Au(111) and Cu(111) is reported. The calculations were performed using first-principles methods within the density functional theory and the generalized gradient approximation in the collinear and non-collinear magnetic phases. The system was modeled by considering a surface unit cell of 25 atoms to improve the trimer's isolation on the surface. We evaluated the trimer as a linear chain and forming triangular structures. The triangular trimer can be adsorbed in two possible configurations, above an empty surface triangle site (Δ) or on a triangle with a surface atom at the center in a hexagonal structure (H). The difference is the coordination of the Mn with surface atoms. We studied the antiferromagnetic (AF), ferromagnetic (FM), and non-collinear (NC) magnetic cases. As a result, the lowest energy configuration on both metals is the AFΔ configuration, which has an isosceles triangle shape. In comparison, the NC and the FM configurations adopt an equilateral geometry. The same trend was observed for the H configurations, but they are less bonded. The results are supported by calculating the spin-polarized electronic structure and the electronic charge transfer. Finally, we computed the energy barriers that inhibit the transformation of the linear chain to a delta Mn trimer on both substrates."
Royal Society of Chemistry
2021
Artículo
Hernández-Vázquez, E. E., López-Moreno, S., Munoz, F., Ricardo-Chavez, J. L., & Morán-López, J. L. (2021). First-principles study of Mn3adsorbed on Au(111) and Cu(111) surfaces. RSC Advances, 11(49), 31073–31083. https://doi.org/10.1039/d1ra05714f
QUÍMICA
Versión publicada
publishedVersion - Versión publicada
Aparece en las colecciones: Publicaciones Científicas Nanociencias y Materiales

Cargar archivos:


Fichero Tamaño Formato  
RSCAdvances11(2021)31073.pdf1.6 MBAdobe PDFVisualizar/Abrir