Hydrogen and Carbon Effects on Al2O3 Surface Phases and Metal Deposition

Effects of H and C impurities on $\alpha $-Al$_{2}$O$_{3}$ (0001) surface stability and metal wetting behavior are determined from first principles[1]. The \textit{ab initio} surface phase diagram for H and C on the alumina surface reveals six distinct surface phases. These different surface phases exhibit a variety of adhesion strengths with Cu and Co, and correspondingly different wetting behaviors. These results are consistent with the varied wetting characteristics observed experimentally. [1] Xiao-Gang Wang and John R. Smith, Phys. Rev. B70, Rapid communications, 081401 (2004).