DFT Study of Dimethylaluminum Azide Clusters： Structures,Energies, Frequencies and Thermodynamic Properties-中国期刊网

摘要 DFT/B3LYPmethodwithSDDbasissethasbeenappliedtothesystemsof(Me2AlN3)n(n=1-3).(Me2AlN3)2wasfoundtoexhibittheplanarA12N2ringstructure.(MeEA1N3)3involvingasix-memberedA13N3ringwasfoundtoexhibittwominimawithverysimilarbindingenergies(-265.52and-256.10kJ·mol^-1).Comparedtothemonomer,boththestructuralchangesandchargetransfersfortheclustersarelarge.FrequencycalculationswerecarriedoutoneachoptimizedstructureanditsIRspectrawerediscussed.Thermodynamicpropertiesrevealthatthedimeristhemaincomponentinthesystemsofthe(MeEAlN3)n(n=1-3).

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DFT Study of Dimethylaluminum Azide Clusters： Structures,Energies, Frequencies and Thermodynamic Properties

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DFT Study of Dimethylaluminum Azide Clusters： Structures,Energies, Frequencies and Thermodynamic Properties

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