Theoretical Insights into the Solvent Polarity Effect on the Quality of Self-Assembled N-Octadecanethiol Monolayers on Cu (111) Surfaces.

ABSTRACT: The effect of solvent polarity on the quality of self-assembled n-octadecanethiol (C₁₈SH) on Cu surfaces was systematically analyzed using first-principles calculations. The results indicate that the adsorption energy for C₁₈SH on a Cu surface is -3.37 eV, which is higher than the adsorption energies of the solvent molecules. The higher adsorption energy of dissociated C₁₈SH makes the monolayer self-assembly easier on a Cu (111) surface through competitive adsorption. Furthermore, the adsorption energy per unit area for C₁₈SH decreases from -3.24 eV·Å^-2 to -3.37 eV·Å^-2 in solvents with an increased dielectric constant of 1 to 78.54. Detailed energy analysis reveals that the electrostatic energy gradually increases, wh

SUBMITTER: Hu J 

PROVIDER: S-EPMC6017570 | biostudies-literature | 2018 Mar

REPOSITORIES: biostudies-literature