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An ab initio total-energy approach to molecular dynamics and simulated quenching is applied for the first time and used to study the structure of the Ge (100) surface. The geometry of the lowest-energy c (42) -symmetry dimer model is predicted. A soft energy surface for displacement of dimers in the 110 direction is discovered which could lead to a new type of symmetry breaking.
Needels et al. (1987) studied this question.