Adsorption of Homotrifunctional 1,2,3-Benzenetriol on a Ge(100)-2 × 1 Surface
Source abstract
Abstract
The adsorption of the homotrifunctional 1,2,3-benzenetriol on Ge(100)-2 × 1 has been investigated by density functional theory calculations, Fourier transform infrared spectroscopy, and X-ray-photoelectron spectroscopy. The results show that the adsorption can occur through OH dissociation of all three hydroxyl groups, and that all three reaction pathways are kinetically and thermodynamically favorable. A coverage-dependent analysis shows that at low coverage, the molecule reacts to form a mix of trifold and dually bound adsorbates. As the coverage increases, the reactions are limited to dissociative adsorption through single and dual attachments. Calculations on the three possible dually bound configurations further reveals that the dissociative adsorption of the third hydroxyl group is limited by geometrical constraints to only two reaction channels. Finally, the proximity between OH-groups in the molecule favors intra- and intermolecular hydrogen bonding, which stabilizes singly and dually bound adsorbate configurations and limits the reactivity of the functional groups.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Molecular Junctions and Nanostructures · Surface and Thin Film Phenomena · Advanced Chemical Physics Studies
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Department of Chemical Engineering, Stanford University, 443 Via Ortega, Stanford, California 94305, United States
Funding
Division of Chemistry · Comisión Nacional de Investigación Científica y Tecnológica
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