Supplementary Information for Benzene Adsorption on Monolayer MoS2

Supplementary data accompanies a research paper modeling the electronic response of benzene adsorbed on a monolayer molybdenum disulfide surface. The dataset likely contains results from subsystem DFT calculations, including dynamic polarizabilities, optical spectra, and nonadditive correlation energies. It was authored by Alina Umerbekova and is available under an Open Access license.

Use Cases

• Training ML models to predict van der Waals interaction enhancements based on molecule-surface distance.
• Benchmarking computational chemistry methods for separating additive and nonadditive correlation energies.
• Analyzing spectral broadening of molecular electronic excited states due to surface interactions.

Strengths

• Data is derived from a formally exact decomposition of system response functions using subsystem DFT.
• Quantifies surface enhancement of effective C6 coefficients as a function of distance and adsorption site.
• Quantifies spectral broadening of benzene's electronic excited states due to surface interaction.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count and file size are unknown, which may limit suitability assessment.
• Last update date is unknown; freshness unverified.

Provenance

Source

Alina Umerbekova

Collection Method

Generated via subsystem Density Functional Theory (DFT) calculations and an extended adiabatic connection fluctuation-dissipation theorem.