Molecular Dynamics study of Ti_n, V_n and Cr_n (n=2-50) clusters

Mustafa Böyükata

Department of Physics, Erciyes University, 66100 Yozgat, Turkey.

(boyukata@erciyes.edu.tr)

Molecular-dynamics simulations have been performed via a Morse type pair potential [1] for predicting atomic geometry, growing pattern, structural stability, energetics and magic sizes of Ti_n, V_n and Cr_n (n = 2-50) clusters. Starting from the dimer configuration, following rearrangement collision of the system in fusion process, and absorbing its energy step by step up to 0 K, possible optimal stable structures of the clusters have been generated. This approach serves an efficient alternative to the growing path identification and the optimization techniques [2]. It has been found that titanium, vanadium and chromium clusters prefer to form three-dimensional compact structures in the determined configurations and the appearances of medium sizes are, in general, five fold symmetry on the spherical clusters. Moreover, relevant relations between atomic arrangements in the clusters and the magic sizes have been observed.

Acknowledgements: This work was supported by Erciyes University Research Fund (Project Number: FBA.06.07).

[1] S. Hao and N. X. Chen, Phys. Lett. A 297 (2002) 110.

[2] M. Böyükata, Physica E 33 (2006) 182.