Cyclic and linear polymeric structures of AlnH3n (n=3?7) molecules
Cyclic and linear polymeric structures of AlnH3n (n=3?7) molecules
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DOI：
10.1103/physreva.67.063205
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发表时间：
2003-06
影响因子：
2.9
通讯作者：
H. Kawamura;Vijay Kumar;Qiang Sun;Y. Kawazoe
中科院分区：
文献类型：
--
作者：
H. Kawamura;Vijay Kumar;Qiang Sun;Y. Kawazoe
AlH{sub 3} and Al{sub 2}H{sub 6} are very stable molecules with high ionization potentials and low electron affinities. Yet, we report the findings of higher aluminum hydrides, Al{sub n}H{sub 3n} (n=3-7) 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 n=4 in cyclic or polymeric forms.
