Simulated ARPES Data for Graphene and Black Phosphorus Nanostructures

Aggregating simulation results for angle-resolved photoemission spectroscopy (ARPES) of nano-sized molecules, including poly-aromatic hydrocarbons of various sizes and a black phosphorus molecule. The data was generated using density functional theory calculations and a custom simulation code to compute photoelectron intensity for every atomic orbital. The simulation results were validated against experimental ARPES data for highly-oriented pyrolytic graphite.

Use Cases

• Validate experimental ARPES interpretations by comparing with simulated photoelectron intensity data for poly-aromatic hydrocarbons.
• Analyze the influence of atomic structure on quantum mechanical effects using the simulated orbital-specific intensity data.
• Benchmark density functional theory calculations for black phosphorus nanostructures against the provided simulation results.

Strengths

• Simulation results are validated against experimental ARPES data for highly-oriented pyrolytic graphite.
• Data includes calculations for poly-aromatic hydrocarbons of various sizes, providing a range of structural complexity.
• The dataset provides the complete calculation method and all files used in the workflow.

Limitations

• The dataset consists of simulation outputs, not raw experimental measurements, limiting direct observational analysis.
• The scope is limited to specific nano-sized molecules (poly-aromatic hydrocarbons and black phosphorus), not a broad material library.
• The underlying atomic orbital data may require specialized quantum mechanics knowledge to interpret effectively.

Provenance

Source

Dryad

Collection Method

Data generated via density functional theory calculations and custom simulation code applying the independent atomic-center approximation.

Freshness

Last updated in June 2020.