Abstract
Abstract A surface reaction mechanism in the aluminum chemical vapor deposition (Al-CVD) method using dimethylaluminum hydride (DMAH) as the material gas has been studied using quantum chemical methods. Density functional theory (DFT) and a cluster model were used to calculate the potential energies and the structures of adsorbates and transition states of surface reactions. We have obtained the result that the hydrogen molecule and trimethylaluminum (TMA) are easily produced, while methane cannot be formed as a reaction product of Al-CVD because of the large barrier height, although the latter reaction path is thermodynamically accessible.
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