<i>Ab initio</i>molecular dynamics on the Ge(100) surface

Abstract

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\ifmmode\times\else\texttimes\fi{}2)-symmetry dimer model is predicted. A soft energy surface for displacement of dimers in the [11\ifmmode\bar\else\textasciimacron\fi{}0] direction is discovered which could lead to a new type of symmetry breaking.