Molecular Dynamics Simulation on Formation of Icosahedron and Coalescence of Pt Nanoclusters


Article Preview

The molecular dynamics (MD) simulation employing the embedded atom method (EAM) has been performed to examine the phase stability of Pt nanoclusters, Ptn (n=38, 147, 309 and 561 atoms) with size and temperature. From heating and freezing curves of the nanoclusters, the clusters (Pt147, Pt309 and Pt561) larger than 1 nm in size showed an icosahedral morphology near 460 ~ 660 K during freezing, where the formation energy of the icosahedral phase is 0.051 eV/atom for Pt147, 0.056eV/atom for Pt309 and 0.067 eV/atom for Pt561. We also investigated coalescence between two Pt nanoclusters and observed that the minimum size of the coalescent one is around 1 nm at 673 K.



Materials Science Forum (Volumes 539-543)

Main Theme:

Edited by:

T. Chandra, K. Tsuzaki, M. Militzer , C. Ravindran




S. H. Lee et al., "Molecular Dynamics Simulation on Formation of Icosahedron and Coalescence of Pt Nanoclusters", Materials Science Forum, Vols. 539-543, pp. 3546-3550, 2007

Online since:

March 2007




[1] S. Fan, M. G. Chapline, N. R. Franklin, T. W. Tombler, A. M. Cassell and H. Dai, Science Vol. 283 (1999), p.512.

[2] T. Rueckes, K. Kim, E. Joselevich, G. Y. Tseng, C. -L. Cheung and C. M. Lieber, Science Vol. 289 (2000), p.94.

[3] J. M. Planeix, N. Coustel, B. Coq, V. Brotons, P. S. Kumbhar, R. Dutartre, P. Geneste, P. Bernier and P. M. Ajayan, J. Am. Chem. Soc. Vol. 116 (1994), p.7935.


[4] N. M. Rodriguez, A. Chambers and R. T. K. Baker, Langmuir Vol. 11 (1995), 3862.

[5] A. C. Dillon, K. M. Jones, T. A. Bekkedahl, C. H. Kiang, D. S. Bethune and M. J. Heben, Nature Vol. 386 (1997), p.377.


[6] J. Lin, Science Vol. 287 (2000), p. (1927).

[7] S. H. Joo, S. J. Chol, I. Oh, J. Kwak, Z. Liu, O. Terasaki and R. Ryoo, Nature Vol. 412 (2001), p.169.

[8] J. D. Gale, JCS Faraday Trans. Vol. 93 (1997), p.629.

[9] J. D. Gale, Phil. Mag. B Vol. 73 (1996), p.3.

[10] J. D. Gale and A. L. Rohl, Mol. Simul. Vol. 29 (2003), p.291.

[11] A. P. Sutton and J. Chen, Phil. Mag. Lett. Vol. 61 (1990), p.139.

[12] H. -S. Nam, N. M. Hwang, B. D. Yu and J. -K. Yoon, Phys. Rev. Lett. Vol. 89 (2002), p.275502.