Density of states and Crystal Orbital Hamilton Population Analysis of CO adsorbed on Co

<p>This dataset pertains to an extensive study of the electronic structure of CO adsorbed on various active site topologies on cobalt. The following cobalt active site configurations were explored:</p> <ul> <li>Co(0001) (fcc)</li> <li>Co(0001) (hcp)</li> <li>Co(11-21) 3f</li> <li>Co(11-21) B5</li> <li>Co(100)</li> <li>Co(110)</li> <li>Co55/Al2O3 (top)</li> <li>Co55/Al2O3 (interfacial site)</li> <li>Co52/Al2O3 (defect site)</li> <li>Co84/Al2O3 (nanorod)</li> <li>Co54/TiO2 (cluster)</li> <li>Co81/TiO2 (nanorod)</li> </ul> <p>For each adsorption site, a density of states and crystal orbital hamilton population analysis was performed by means of the <a href="http://www.cohp.de/">Lobster</a> program. The original electronic structure calculations are performed using <a href="https://www.vasp.at/">VASP</a>. The input and output files for all calculations as well as the Python scripts how these files were parsed are found in this repository.</p>