Assembling of hydrogenated aluminum clusters

The electronic and atomic structure of Al₁₃H has been studied using Density Functional Theory. Al₁₃H has closed electronic shells. This makes the cluster very stable and suggests that it could be a candidate to form cluster assembled solids. The interaction between two Al₁₃H clusters was analyzed and we found that the two units preserve their identities in the dimer. A cubic-like solid phase assembled from Al₁₃H units was then modeled. In that solid the clusters retain much of their identity. Molecular dynamics runs show that the structure of the assembled solid is stable at least up to 150 K. A favorable relative orientation of the clusters with respect to their neighbors is critical for the stability of that solid. Received 21 November 2000