TY - JOUR
T1 - Structures of magic Ba clusters and magic Ba suboxide clusters
AU - Wang, Q.
AU - Sun, Q.
AU - Yu, J. Z.
AU - Gu, B. L.
AU - Kawazoe, Y.
AU - Hashi, Y.
PY - 2000/12
Y1 - 2000/12
N2 - 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.
AB - 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.
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U2 - 10.1103/PhysRevA.62.063203
DO - 10.1103/PhysRevA.62.063203
M3 - Article
AN - SCOPUS:4243436265
SN - 1050-2947
VL - 62
SP - 63203
EP - 63201
JO - Physical Review A - Atomic, Molecular, and Optical Physics
JF - Physical Review A - Atomic, Molecular, and Optical Physics
IS - 6
ER -