Title: Adsorption and Visualization of Solvated Na/Br Carbenoids on Ag(111)
Authors: Barbara Pieczyrak, Abhijit Bera, Katharina Dilchert, Viktoria H. Gessner, Grażyna Antczak, Leszek Jurczyszyn, and Karina Morgenstern
DOI: https://doi.org/10.1021/acs.jpcc.4c01456
Date: 05/06/2024
Working Group: 5
Grant Period: 1
Countries involved: Poland, Germany, India
Number of female/young/ITC coauthors: 5/2
Abstract: The solvent tetrahydrofuran (THF) stabilizes Na/Br carbenoids in the liquid phase. We investigate the importance of the THF solvent upon Na/Br carbenoid adsorption on Ag(111) using density functional theory and scanning tunneling microscopy. The three-dimensional structure of the Na/Br carbenoid is maintained upon surface adsorption. A second solvation shell of molecules surrounds it. Whether or not additional THF molecules, calculated to stabilize the Na of the Na/Br carbenoid in the gas phase, are liberated upon adsorption cannot be determined solely experimentally due to the negligible contribution of the THF molecules to the STM tunneling current. Our study highlights the importance of large-scale STM image calculation for interpreting nonplanar and solvated molecules.
