Ab initiomolecular dynamics on the Ge(100) surface
- 27 April 1987
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 58 (17) , 1765-1768
- https://doi.org/10.1103/physrevlett.58.1765
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(4×2)-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.Keywords
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