Bonding properties and structures of titanium clusters on (10, 0) single wall carbon nano capsule
Faculty of Engineering, Shizuoka University, 432-8561, Hamamatsu, Japan
2 Graduate School of Natural Science and Technology, Kanazawa University, 920-1192, Kanazawa, Japan
Corresponding author: a firstname.lastname@example.org
Published online: 6 March 2009
We optimize whole structures of Ti clusters, Tin (n=1, 3 and 7), on a zigzag-type (10, 0) single wall carbon nano capsule, C160, by using the first principles molecular dynamics within the spin density functional approximation, and discuss the bonding properties of Ti clusters on the C160. For all the clusters, the most stable configuration includes a site above a center of C-hexagonal or pentagonal ring. The shape of Ti7 cluster is very different by the located site. The cluster in which Ti atoms are located around centers of hexagon has a flat bottom and flatten the curvature of C wall below it.
PACS: 31.15.Ar – Strongly correlated electron systems: generalized tight-binding method / 61.46.Bc – Structure of clusters / 61.46.Fg – Nanotubes / 73.20.-r – Electron states at surfaces and interfaces
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2009