Eur. Phys. J. D 52, 87-90 (2009)
https://doi.org/10.1140/epjd/e2009-00066-0

Bonding properties and structures of titanium clusters on (10, 0) single wall carbon nano capsule

¹ 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 tsnfuji@ipc.shizuoka.ac.jp

Received: 19 September 2008
Published online: 6 March 2009

Abstract

We optimize whole structures of Ti clusters, Ti_n (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.