Adsorption of glycine on diamond （001）： Role of bond angle of carbon atoms

The adsorption behaviors of glycine on diamond(001) are systematically investigated by first-principles calculations.We have considered all possible adsorption configurations without a surface dangling bond and give a quantitative analysis for the relationship between the deviation of carbon bond angle and adsorption energy. We found that a smaller distortion of carbon covalent bond angle results in a more stable adsorption structure, and the most stable adsorption has a benzene-ringlike structure with the highest adsorption energy of 5.11 e V per molecule and the minimum distortion of carbon covalent bond angle.