Assessment of heterochiral and homochiral glycine adlayers on Cu(110) using density functional theory

We have used plane wave density functional theory (DFT) to determine the structure and relative energy of two possible (3 x 2) glycine adlayers on Cu(1 1 0), namely, heterochiral and homochiral adlayers. Our calculated heterochiral structure is in quantitative agreement with previous X-ray photoelectron diffraction experiments, but our calculated homochiral structure is inconsistent with this experimental data. Our calculations also indicate that the heterochiral (3 x 2) adlayer is significantly more energetically stable than the homochiral (3 x 2) adlayer. Our results indicate that large regions of the homochiral (3 x 2) glycine adlayer are unlikely to exist on Cu(1 1 0). (C) 2003 Published by Elsevier B.V.