AVS 54th International Symposium | |
Nanometer-scale Science and Technology | Wednesday Sessions |
Session NS2+EM-WeA |
Session: | Nanoscale Devices and Nanowires II |
Presenter: | G.K. Gueorguiev, Linköping University, Sweden |
Authors: | G.K. Gueorguiev, Linköping University, Sweden S. Stafström, Linköping University, Sweden L. Hultman, Linköping University, Sweden |
Correspondent: | Click to Email |
The structure and bonding properties of MSin clusters, containing 1 to 14 Si atoms together with one transition metal atom among 24 different elements: Cr, Mo, W, Mn, Tc, Re, Fe, Ru, Os, Co, Rh, Ir, Ti, Zr, Hf, V, Nb, Ta, Ni, Pd, Pt, Cu, Ag, Au, were studied by first-principles calculations. Some of these clusters are known to have been synthesized. The transition metal atoms work as nucleation sites for MSin. We find that species with n =3, 5, 7, 10, 12 are stable and exhibit shapes independent on the metal atom envolved which establishes a systematic behavior for MSin. For most metals, due to p-d orbital hybridization, both MSi12 and MSi10 (the smallest endohedral species) are highly symmetric, exhibiting the shapes of a hexagonal prism (D6h) and of a bicapped tetragonal antiprism (D4d), respectively. For such clusters, we predict similar packing rules, but considerably different electronic properties. Nano-wires (hexagonal nano-cylinders) assembled from MSi 12are stable and with tunable electronic properties. These attributes suggest MSin as building blocks for cluster assembled materials. We have systematized the results on MSin by the organization of the transition metals in the Periodic Table.