Study of CN Adsorbed on Pt(100) by Density Functional Theory

The interaction of cyanide (CN) with different sites of Pt(100) surface is studied by using density functional theory (DFT). Pt₁₄ cluster is used to simulate the surface. The present calculations show that the top site is more favorable than other adsorption sites when CN is bonded to the surface via the carbon, and the calculated C - N stretching frequency is blue shift in agreement with the experimental results. For other adsorption sites on the Pt(100) surface, the calculated C - N stretching frequencies are red shift. When CN molecule adsorbed on Pt(100), the charge transfer between the σ and π electron of CN molecule and the substrate led to the variation of CN vibrational frequency.