Ab initio study of structural, electronic and magnetic properties of iron clusters Fen (n=2–13)
M. Samah* and B. Moula
Condensed Matter Physics and Nanostructures Group, Faculte des Sciences de la Vie et de la Nature Université A/Mira, Bejaia Algérie, *e–mail: madanisamah@yahoo.fr
Recibido el 22 de octubre de 2010
Aceptado el 3 de febrero de 2011
Abstract
Structures, binding energies, and magnetic moments of Fen (n = 2–13) clusters have been obtained by pseudopotential density functional theory. A Troullier–Martin scheme was used to generate the iron's pseudopotential and we have successfully reproduced results (lattice constant and magnetic moment) for the bulk BCC iron. The results indicate that the magnetic moment per atom varies slowly around a mean value 3.0μB /atom. With increasing atom number the mean binding energy monotonically decreases.
Keywords: Iron clusters; pseudopotentials; density functional theory; density of states.
Resumen
En este trabajo se obtienen estructuras de energías de enlace y momentos magnéticos de cúmulos de Fen (n = 2–13) mediante la teoría funcional de la densidad con pseudopotenciales. Se usó el esquema de Troullier–Martin para generar el pseudopotencial del fierro, lo que ha permitido reproducir resultados exitosamente (constante de red y momento magnético) para el fierro en configuración BCC. Los resultados indican que los momentos magnéticos por átomo varían lentamente alrededor del valor central de 3.0μB/atom. Al incrementar el numero atomico la energía central de enlace decae monotonamente.
Descriptores: Cumulos de fierro; pseudopotenciales; teoría funcional de densidad; densidad de estados.
PACS: 36.40.–c;31.15.Ew;71.15.Mb
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