• DatasetNW_v5.zip: This dataset contains data related to the geometric optimization calculations for systems composed of hydrogen-passivated surfaces of silicon Nanowires functionalized with various types of chemisorbed organic molecules. We consider NWs grown along Si<112> direction and we model the <110> and <111> exposed facets as slabs. We share input and output files from Quantum Espresso relax calculations obtained for several orientations of the chemisorbed organic molecules. .
• README: README file