Demonstrating the Connection between the Nonvalence Correlation-Bound Anions of Polyaromatic Hydrocarbons and the Image Potential States of Graphene Using a One-Electron Model Hamiltonian.
Devin M MulveyKenneth D JordanPublished in: The journal of physical chemistry letters (2024)
The ground and excited state nonvalence correlation-bound (NVCB) anion states of the C 6 n 2 H 6 n hexagonal polycylic aromatic hydrocarbons and of hexagonal C 6 n 2 graphene nanoflakes are characterized using a one-electron model Hamiltonian which incorporates atomic electrostatic moments up to the quadrupole, coupled inducible charges and dipoles, and atom-centered Gaussians to describe the short-range repulsive interactions. Extrapolation of the calculated electron binding energies of the lowest energy symmetric and antisymmetric (with respect to the molecular plane) NVCB anions of both the polycylic aromatic hydrocarbons and the carbon nanoflakes to the n → ∞ limit yields binding energies that are in good agreement with those of the most stable symmetric and antisymmetric image potential states of freestanding graphene as determined from two-photon photoemission spectroscopy (2PPE) experiments.
Keyphrases
- ionic liquid
- room temperature
- deep learning
- electron microscopy
- electron transfer
- density functional theory
- carbon nanotubes
- mass spectrometry
- solar cells
- amino acid
- walled carbon nanotubes
- human health
- high resolution
- molecular dynamics
- binding protein
- tandem mass spectrometry
- high performance liquid chromatography
- risk assessment
- climate change
- transcription factor
- transition metal