Quantum Mechanical Derived (VdW‐DFT) Transferable Lennard–Jones and Morse Potentials to Model Cysteine and Alkanethiol Adsorption on Au(111) (Adv. Mater. Interfaces 30/2024)
Source abstract
Abstract
Surface Energy In article 2400369, Rubén Pérez, Guilherme Vilhena, and co-workers identifies PBE+D3 as the optimal DFT method for thiol adsorption on Au(111). It introduces new Morse and Lennard-Jones parameters for the Au(111)-S interface, compatible with popular force fields and MD engines, offering deeper insights into the dynamics of this crucial Gold-Sulfur interface.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Molecular Junctions and Nanostructures · Nanocluster Synthesis and Applications · Nanomaterials for catalytic reactions
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Affiliations
Departamento de Física Teórica de la Materia Condensada Universidad Autónoma de Madrid Madrid E‐28049 Spain
Instituto de Ciencia de Materiales de Madrid (ICMM) CSIC Madrid 28049 Spain
Condensed Matter Physics Center (IFIMAC) Universidad Autónoma de Madrid Madrid E‐28049 Spain
References
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