Energetics of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>CO</mml:mi></mml:mrow></mml:math>on stepped and kinked Cu surfaces: A comparative theoretical study

Our ab initio calculations of \mathrm{CO}adsorption on several low and high Miller index surfaces of Cu show that the adsorption energy increases as the coordination of the adsorption site decreases from 9 to 6, in qualitative agreement with experimental observations. On each surface the adsorption energy is also found to decrease with increase in coverage, although the decrement is not uniform. Calculated vibrational properties show an...