Second-Row Transition-Metal Doping of (ZniSi), i = 12, 16 Nanoclusters: Structural and Magnetic Properties
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Date
2013-11-14Author
Jiménez Izal, Elisa
Piris Silvera, Mario
Ugalde Uribe-Etxebarria, Jesús
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Computation 1(3) : 31-45 (2013)
Abstract
TM@ZniSi nanoclusters have been characterized by means of the Density
Functional Theory, in which Transition Metal (TM) stands from Y to Cd, and i = 12 and
16. These two nanoclusters have been chosen owing to their highly spheroidal shape which
allow for favored endohedral structures as compared to other nanoclusters. Doping with
TM is chosen due to their magnetic properties. In similar cluster-assembled materials,
these magnetic properties are related to the Transition Metal-Transition Metal (TM-TM)
distances. At this point, endohedral doping presents a clear advantage over substitutional
or exohedral doping, since in the cluster-assembled materials, these TM would occupy the
well-fixed center of the cluster, providing in this way a better TM-TM distance control to
experimentalists. In addition to endohedral compounds, surface structures and the TS’s
connecting both isomers have been characterized. In this way the kinetic and thermal
stability of endohedral nanoclusters is predicted. We anticipate that silver and cadmium
endohedrally doped nanoclusters have the longest life-times. This is due to the weak
interaction of these metals with the cage, in contrast to the remaining cases where the TM
covalently bond to a region of the cage. The open-shell electronic structure of Ag provides
magnetic properties to Ag@ZniSi clusters. Therefore, we have further characterized
(Ag@Zn12S12)2 and (Ag@Zn16S16)2 dimers both in the ferromagnetic and antiferromagnetic
state, in order to calculate the corresponding magnetic exchange coupling constant, J.