The cyclic and linear polymeric structures of AlnH3n (n=3-7) molecules were investigated. 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. Results showed that these molecules should be stable up to a size of atleast n=4 in cyclic or polymeric forms.
|Number of pages||8|
|Journal||Physical Review A - Atomic, Molecular, and Optical Physics|
|Publication status||Published - 2003 Jun|