Eur. Phys. J. D 4, 89-94 (1998)
https://doi.org/10.1007/s100530050188

Surface coverage studies of the Al₁₃ icosahedron by Li using density based molecular dynamics

Department of Physics, University of Pune, Pune 411007, India

Corresponding authors: ^a amv@unipune.ernet.in - ^b kanhere@unipune.ernet.in

Received: 24 October 1997
Revised: 7 April 1998
Accepted: 29 June 1998
Published online: 15 October 1998

Abstract

Density based molecular dynamics has been used to investigate the ground state structures of heterogeneous binary clusters Al₁₃Li_n, n = 1, 2, 3, 4, 10, 19, 20, 21. Some of these structures have also been investigated by full Kohn-Sham based calculations. Our earlier investigations have shown that in the Al-Li cluster, the ground state configurations are the ones where the Al atoms form a core around which the Li atoms form a "cage" . In the present work, we have chosen the well-known Al₁₃ icosahedron as the surface over which we study the evolution of the surface coverage as the number of Li atoms increases. On the basis of the earlier work, we expect that the Al₁₃Li₂₀ cluster would be the most stable and indeed our simulations do yield such a novel fivefold symmetric stable structure formed out of purely metal atoms. This icosahedral substrate is also used to study the coverage of the aluminum surface by lithium atoms. For a small number of Li atoms, these studies suggest that the Li-Li dimerisation is not particularly favored.