We investigated the stable (0001) surfaces of M 2 AlC (M = Ti, V and Cr) using the first-principles plane-wave pseudopotential total energy method. Four possible (0001) terminations were considered by breaking the M–Al and M–C bonds. The corresponding surface energies were calculated and compared. The Al- and M(C)-terminated (0001) surfaces demonstrated better stability than the C- and M(Al)- terminated surfaces by their much lower surface energies. In addition, the stability of surfaces was predicted under various chemical environments as a function of chemical potentials. We further investigated the character of surface relaxations. The electronic structures of the stable Al- and M(C)-terminated surfaces were analyzed.
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Wang et al. (2008) studied this question.
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