Theoretical investigation of the interaction of glycine with diamond C(100) and C(111) (2x1) surfaces

摘要

With density functional theory-based simulations, we have investigated the binding of the amino acid glycine on two of the most prominent diamond surfaces, that is, C(100) and C(111) (2 x 1), with a focus on the associated energetics, charge transfer, electronic, and structural characteristics. With regards to the dimerized C(100) surface, interaction is mostly via the amino group of the glycine molecule (both with and without H-atom abstraction) or the hydroxyl group with the loss of an associated H-atom. Barriers for these and other reactions were estimated with quantum chemistry methods. In contrast, the C(111) (2 x 1) surface was found to be mostly inert with respect to interactions with the glycine molecule.