Based on theoretical results, magic Ba clusters with 13, 19, 26, 29, and 32 atoms were found to have icosahedral or polyicosahedral structures. This stands complementary to the experimental studies on magic Ba clusters. The average binding energy and mean bond length increase with the growth in cluster. The highest occupied-lowest unoccupied molecular orbital gap decreases with the growth in cluster. There are large cavities in magic Ba clusters, due to the large size of atom of the Ba. Ba suboxide clusters can have the same magic numbers as pure barium clusters.
|Number of pages||3|
|Journal||Physical Review A - Atomic, Molecular, and Optical Physics|
|Publication status||Published - 2000 Dec|
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics