Journal of Physical Chemistry A, Vol.114, No.1, 29-36, 2010
Growth Pattern of Truncated Octahedra in Al-N (N <= 310) Clusters
The growth sequence of aluminum clusters containing up to 3 10 atoms was studied. The interaction of aluminum atoms is modeled by the NP-B potential fitted by highly accurate electronic structure datum for aluminum clusters and nanoparticles. The Putative global minimum structures of Al2-310 clusters are obtained by dynamic lattice searching (DLS) and DLS with constructed cores (DLSc) method. Lower energy structures of Al-63 and Al-64 were found in comparison with the previously reported Al2-65 clusters. In the optimized structures of Al63-310, all clusters are identified as truncated octahedra (TO) except for five decahedral structures at Al-64, Al-72, Al-74, Al-76, and Al-101, four stacking fault face-centered cubic structures at Al-91, Al-99, Al-129, and Al-135, and one icosahedron at Al-147. Therefore, the structural transition from small clusters to bulk metal may occur around Al-65. At the same time, the results show that aluminum clusters adopt TO growth pattern, and the growth is found to be based on six complete TO at Al-38, Al-79, Al-116, Al-140, Al-201, and Al-260.