%0 Journal Article
%A Song, Ho Seong
%A Han, Jeong Woo
%D 2015
%T Tuning the Surface Chemistry of Chiral Cu(531)S for Enhanced Enantiospecific Adsorption
of Amino Acids
%U https://acs.figshare.com/articles/journal_contribution/Tuning_the_Surface_Chemistry_of_Chiral_Cu_531_sup_i_S_i_sup_for_Enhanced_Enantiospecific_Adsorption_of_Amino_Acids/2151166
%R 10.1021/acs.jpcc.5b02695.s001
%2 https://ndownloader.figshare.com/files/3785017
%K Enhanced Enantiospecific Adsorption
%K enantiospecific energy difference
%K enantiospecific energy differences
%K High Miller index metal surfaces
%K enantiospecific adsorption difference
%K chiral metal surface
%K chiral molecules
%K enantiomer
%K DFT
%K Amino AcidsAmino acids
%K tune chiral metal surfaces
%K enantiospecificity
%X Amino
acids are important bioorganic compounds composed of amine
and carboxylic acid because they are the main
building blocks of many biomolecules. All of them are chiral except
glycine. Thus, they have two enantiomers which provide dramatically
different biological effects, thereby requiring their separation.
High Miller index metal surfaces often define intrinsically chiral
structures. A number of previous studies have proved the enantiospecific
adsorption difference of chiral molecules on those surfaces. To further
enhance the enantiospecificity, step decoration, which is doping the
kink site of chiral metal surface with a second metal, can be one
route. It may induce one enantiomer adsorbed on the surface to become
more stable than the other, inducing the larger enantiospecific energy
difference. In this study, we performed density functional theory
(DFT) calculations to systemically examine the adsorption geometries
and energetics of each enantiomer of alanine, serine, and cysteine,
and their enantiospecific energy differences on pure, Pd-, Pt-, and
Au-decorated Cu(531)S, respectively. By
decorating the kinked site with an Au atom, the enantiospecificity
of adsorbed cysteine was meaningfully enhanced by 0.08 eV, in the
case when the side chain has a high affinity with the surface. Our
results provide useful insight of how to tune chiral metal surfaces
to enlarge the enantiospecificity of chiral molecules.
%I ACS Publications