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

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. Received: 24 October 1997 / Revised: 7 April 1998 / Accepted: 29 June 1998