Syre-inducerad rekonstruktion av en Cu(100) yta

During the past few decades, great advances in surface science have occurred. New experimental methods such as scanning tunneling microscopy have allowed studies of surfaces and surface processes on an atomic scale. At the same time computer capacity has improved to the point where methods that previously could only be used for bulk materia1s can now be used for studying surfaces and surface processes. By employing density-functional theory I have studied oxygen on a reconstructed Cu (l00) surface. Copper surfaces have been extensively studied during the past few years due to their promising catalytic properties, such as oxidation of carbon monoxide to carbon dioxide in the water-gas process. To better understand these processes, I have calculated various adsorption and diffusion trajectories on the Cu(l00)-(2sqrt(2) x sqrt(2)R45°-O missing row reconstructed surface. The project has resulted in data about the energetics of oxygen and copper on the above mentioned surface. Also, a phenomenon where adsorption of oxygen caused two copper atoms beside the missing row to be pulled out from the surface has been observed. These data have been compared to recent experimental results