Structure of CAl12

The structures of an isolated CAl12 cluster and a solid composed of CAl12 clusters have been studied using the Car–Parrinello method, based on the density functional theory and the local density approximation. We have compared the results of using the ultrasoft Vanderbilt pseudopotential with those of both a traditional pseudopotential and a linear combination of atomic orbitals method. We have confirmed the high stability of the cluster in its icosahedral structure. However, we show that the cluster‐assembled solid is unstable against melting of the clusters, as previously found for SiAl12.Peer reviewe