Abstract
There is currently considerable interest in processes associated with the modification of germanium surfaces due to their potential application in electronic components such as MOSFETs. In this work, we combine first-principles total energy and reaction path calculations to study the initial stages of the oxidation of the Ge(001) surface due to the adsorption of both atomic and molecular oxygen. The obtained results provide real insights regarding several outstanding issues in the literature, including the identification of key features observed in the experimental studies. Three new structures for oxygen adsorption on Ge(001) have been examined, at least one of which is predicted to be likely to occur. Scanning Tunnelling Microscopy (STM) images have also been simulated for comparison with the experimental data.
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