Multiple cation insertion into a polyaromatic hydrocarbon guided by data and computation

Area of Science:

• Materials Science
• Solid-State Chemistry
• Computational Chemistry

Background:

• Metal-intercalated polycyclic aromatic hydrocarbons (PAHs) are of interest due to reported superconductivity.
• Understanding the structure-property relationships of these materials is crucial for further development.
• A lack of well-characterized material compositions hinders progress in this field.

Purpose of the Study:

• To synthesize and structurally characterize K3coronene.
• To develop and apply a computational screening workflow for discovering new metal-intercalated PAHs.
• To investigate the magnetic properties and potential for superconductivity in K3coronene.

Main Methods:

• Computational screening of PAHs for potassium intercalation suitability.
• Convex hull calculations for predicting material stability.
• Synthesis using potassium hydride (KH) as a reducing agent.
• Synchrotron powder X-ray diffraction for structural analysis.

Main Results:

• Coronene was identified as a suitable PAH candidate via computational screening.
• K3coronene was successfully synthesized and its structure determined.
• Extensive reorientation and disorder of coronene molecules were observed upon K+ intercalation.
• Superconductivity was not detected in K3coronene.
• The expected localized moment response of coronene3- was suppressed.

Conclusions:

• K3coronene is a stable compound at 0 K, suitable for experimental investigation.
• The high degree of structural disorder in K3coronene may suppress superconductivity and magnetic properties.
• The developed computational workflow can accelerate the discovery of novel metal-intercalated PAHs.