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.
Highlights
The recent explosion of research in nanoclusters has been driven in part by the wide-ranging of applications in nanotechnology, due to their novel properties that usually differ from those of the bulk matter
We focus on endohedrally doped second-row transition-metals Transition Metal (TM)@Zni Si nanoclusters (i = 12, 16), where TM stands for the second-row transition-metals (Y-Cd), with the aim of unveiling whether some of these endohedral compounds may be stable and, experimentally detectable
In Subsection 3.2, we focus on the surface-doped structures
Summary
The recent explosion of research in nanoclusters has been driven in part by the wide-ranging of applications in nanotechnology, due to their novel properties that usually differ from those of the bulk matter. Nanoclusters made of these materials can be doped changing their properties at will. Doping the nanoclusters with transition-metals can affect their magnetic properties [6,7,8,9]. In this context, spherical hollow clusters provide the chance for endohedral doping, namely, the dopant is placed inside the cavity of the hollow nanoparticle [10,11,12,13,14]
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