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DFT/B3LYP method with SDD basis set has been applied to the systems of (Me2AlN3)n (n=1—3). (Me2AlN3)2 was found to exhibit the planar Al2N2 ring structure. (Me2AlN3)3 involving a six-membered Al3N3 ring was found to exhibit two minima with very similar binding energies (-265.52 and -256.10 kJu001fmol-1). Compared to the monomer, both the structural changes and charge transfers for the clusters are large. Frequency calculations were carried out on each optimized structure and its IR spectra were discussed. Thermodynamic properties reveal that the dimer is the main component in the systems of the (Me2AlN3)n (n=1—3).
(Me2AlN3) 2 was found to exhibit the planar Al2N2 ring structure. (Me2AlN3) 3 involving a six-membered Compared to the monomer, both compared to the monomer, both the structural changes and charge transfers for the clusters are large. Frequency calculations were carried out on each optimized structure and its IR spectra were discussed. Thermodynamic properties reveal that the dimer is the main component in the systems of the (Me2AlN3) n (n = 1-3).