Characterizing Molecule-Metal Surface Chemistry with Ab Initio Simulation of X-ray Absorption and Photoemission Spectra.

ABSTRACT: X-ray photoemission and X-ray absorption spectroscopy are important techniques to characterize chemical bonding at surfaces and are often used to identify the strength and nature of adsorbate-substrate interactions. In this study, we judge the ability of X-ray spectroscopic techniques to identify different regimes of chemical bonding at metal-organic interfaces. To achieve this, we sample different interaction strength regimes in a comprehensive and systematic way by comparing two topological isomers, azulene and naphthalene, adsorbed on three metal substrates with varying reactivity, namely the (111) facets of Ag, Cu, and Pt. Using density functional theory, we simulate core-level binding energies and X-ray absorption spectra of the molecular carbon species. The simulated spectra reveal t

SUBMITTER: Hall SJ 

PROVIDER: S-EPMC9900587 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature