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The stabilities of GaAs(001) As-rich surfaces have been determined for the first time by state-of-the-art total-energy calculations. The As-rich surface is found to be inherently rough; it cannot exist thermodynamically in a complete As monolayer structure, but in a missing-As-dimer or a two-As-layered structure. The steepening relaxation of the As-dimer block is essential to the stability of the As-rich surface. The peculiar interaction between As dimers as obtained, which may play an important role in the growth mechanism. The validity of the electron counting model is discussed.
Takahisa Ohno (Mon,) studied this question.