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(4×{}2)-symmetry dimer model is predicted. A soft energy surface for displacement of dimers in the [11{}0] direction is discovered which could lead to a new type of symmetry breaking.
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Needels et al. (1987) studied this question.
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