Possible one-dimensional structures obtained from transition metal atom doped silicon nanoclusters

In: Phase Transitions, Jg. 79 (2006) ; 9 & 10, S. 709 - 716
Zeitschriftenaufsatz / Fach: Physik
Silicon clusters doped with transition metal (TM) atoms show profound stability and prefers an endohedral encapsulation of TM atoms surrounded with Si atoms. The early 3d elements (M) adopt the D6h symmetry for Si12M, while the late 3d elements acquire the D5h symmetry for Si10M clusters. The central 3d elements stabilises both types of clusters. The silicon atoms attain an induced magnetic moment from the TM atom which gives rise to a broad spectrum of magnetic behaviour in these clusters depending on M. Suitable stacking of clusters along the direction perpendicular to their plane of symmetry is a possible route to grow one-dimensional structures like nanorods and nanowires. Theoretical calculations within the density functional theory (DFT) are performed to study the above aspect for transition metal atom doped silicon clusters.