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

• Main Authors: Hu, Jun, He, Shijun, Zhang, Yaozhong, Ma, Haixia, Zhang, Xiaoli, Chen, Zhong
• Other Authors: School of Materials Science & Engineering
• Format: Article
• Language: English
• Published: 2018
• Subjects: Corrosion; Copper
• Online Access: https://hdl.handle.net/10356/89032; http://hdl.handle.net/10220/44764
• Institution: Nanyang Technological University

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 energie...