TY - JOUR
T1 - Cyclic and linear polymeric structures of [Formula Presented] (n=3–7) molecules
AU - Kawamura, Hiroaki
AU - Kumar, Vijay
AU - Sun, Qiang
AU - Kawazoe, Yoshiyuki
PY - 2003/1/1
Y1 - 2003/1/1
N2 - [Formula Presented] and [Formula Presented] are very stable molecules with high ionization potentials and low electron affinities. Yet, we report the findings of higher aluminum hydrides, [Formula Presented] [Formula Presented] with cyclic or linear polymeric structures that are even more stable. These represent the possibilities of associating higher contents of hydrogen with aluminum clusters. We use first-principles calculations with a plane-wave basis as well as a linear combination of atomic-orbitals method. The binding energies and the highest occupied–lowest unoccupied molecular-orbital gaps of these molecules are significantly higher as compared to the values for the three-dimensional structures of hydrogenated aluminum clusters. The energetic and fragmentation behavior shows that these molecules should be stable up to a size of at least [Formula Presented] in cyclic or polymeric forms.
AB - [Formula Presented] and [Formula Presented] are very stable molecules with high ionization potentials and low electron affinities. Yet, we report the findings of higher aluminum hydrides, [Formula Presented] [Formula Presented] with cyclic or linear polymeric structures that are even more stable. These represent the possibilities of associating higher contents of hydrogen with aluminum clusters. We use first-principles calculations with a plane-wave basis as well as a linear combination of atomic-orbitals method. The binding energies and the highest occupied–lowest unoccupied molecular-orbital gaps of these molecules are significantly higher as compared to the values for the three-dimensional structures of hydrogenated aluminum clusters. The energetic and fragmentation behavior shows that these molecules should be stable up to a size of at least [Formula Presented] in cyclic or polymeric forms.
UR - http://www.scopus.com/inward/record.url?scp=85037199711&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85037199711&partnerID=8YFLogxK
U2 - 10.1103/PhysRevA.67.063205
DO - 10.1103/PhysRevA.67.063205
M3 - Article
AN - SCOPUS:85037199711
VL - 67
JO - Physical Review A - Atomic, Molecular, and Optical Physics
JF - Physical Review A - Atomic, Molecular, and Optical Physics
SN - 1050-2947
IS - 6
ER -