Unexpected Chemisorption State of CO2 on the Si(100)-2×1 Surface Predicted by Theory

Li the past decade, the reactivity of carbon containing confounds with single crystal silicon surfaces has received extensive attention from both experimental and theoretical sides owing to its compact relevance to the growth of silicon carbide and diamond films. While considerable interest has been focused on the adsorptions of alkenes, alkanes and some other small organic molecules^[1], very few experiments^[2,3] can be found in the literature regarding the adsorption of CO₂,a greenhouse gas, on Si surfaces. We report herein the results of our recent theoretical study concerning CO₂ adsorption on the reconstructed Si(100)-2×l surface. The methods employed in our calculations are the hybrid density functional B3LYP method and a two-layer ONIOM (CCSD(T):B3LYP) approach^[4].