Evaluation of endohedral doping of hydrogenated Si fullerenes as a route to magnetic Si building blocks

Abstract

Density-functional theory based global geometry optimization is used to scrutinize the possibility of endohedral doping of hydrogenated Si fullerenes as a route to Si nanostructures with high magnetic moments. In contrast to previous suggestions, our unbiased sampling finds the smallest Si16H16 endohedral cage generally too small to encapsulate 3d metal dopant atoms. For the next larger fullerene-like cage though, we identify perfectly symmetric MSi20H20 (M = Co, Ti, V, Cr) cage structures as ground states. These structures conserve the high spin moment of the dopant atom and therewith underscore the potential of this Si nanoform for novel cluster-based materials with unique magnetic properties.

4 pages including 3 figures

References in corpus (1)

• Assessing the efficiency of first-principles basin-hopping sampling

Cited by in corpus (4)

• Coordination-driven magnetic-to-nonmagnetic transition in manganese doped silicon clusters
• Multi-Doping of Si Cages: High Spin States beyond the Single-Dopant Septet Limit
• $M$Si${}_{20}$H${}_{20}$ Aggregates: From Simple Building Blocks to Highly Magnetic Functionalized Materials
• Enhanced magnetism of Cu${}_n$ clusters capped with N and endohedrally doped with Cr