A Possible Structure of the Al₃₆ Cluster: Coexistence of Icosahedral and fcc-Like Structures

We study the atomic and electronic structures of the Al₃₆ cluster using first principles total energy calculations with the local density approximation, and obtain a structure which has a HOMO-LUMO gap as large as 0.67eV, in agreement with experimental photoelectron spectroscopy. Its atomic structure is found to show the coexistence of icosahedral and fcc-based structures, which can be seen as a transition phase from icosahedral to fcc-bulk structures.