Simulation of XANES spectroscopy and the calculation of total energies for N-heterocyclic carbenes on Au(111)

• Published in: arXiv.org
• Main Authors: Felipe Crasto de Lima, Fazzio, Adalberto, McLean, Alastair B, Miwa, Roberto H
• Format: Paper Journal Article
• Language: English
• Published: Ithaca Cornell University Library, arXiv.org 20.07.2020
• Subjects: Absorption spectra; Carbenes; First principles; Mathematical analysis; Metal surfaces; Nitrogen; Physics - Materials Science; Self-assembled monolayers; Self-assembly; Simulation; Spectrum analysis; Stability analysis; Structural analysis; Surface chemistry; X ray absorption

It has recently been demonstrated that N-heterocyclic carbenes (NHCs) form self-assembled monolayers (SAMs) on metal surfaces. Consequently, it is important to both characterize and understand their binding modes to fully exploit NHCs in functional surface systems. To assist with this effort, we hav...