A simple scheme for finding magnetic aromatic hydrocarbon molecules.

Area of Science:

• Computational chemistry
• Materials science
• Organic electronics

Background:

• Polycyclic aromatic hydrocarbons (PAHs) exhibit properties valuable for technological applications.
• Computational exploration of large PAHs is challenging due to high numerical costs.
• Identifying magnetic PAHs is crucial for developing new electronic materials.

Purpose of the Study:

• To develop a rapid computational protocol for screening magnetic polycyclic aromatic hydrocarbon (PAH) molecules.
• To identify promising candidates for advanced theoretical and experimental investigations.
• To facilitate the discovery of novel magnetic organic materials.

Main Methods:

• A second-order perturbation treatment of electronic correlations within the Hubbard model was employed.
• A simplified computational protocol was proposed for preliminary screening of molecular magnetism.
• Advanced methods including density matrix renormalization group (DMRG) and density functional theory (DFT) were used for validation.

Main Results:

• The perturbation treatment qualitatively predicted outcomes of more accurate computational methods.
• Two novel magnetic molecules (isomers of C34H20) were identified using the proposed screening protocol.
• The magnetic nature of the identified molecules was confirmed through DMRG and DFT calculations.

Conclusions:

• A computationally efficient protocol can effectively screen for magnetic PAH candidates.
• The developed method aids in prioritizing molecules for in-depth theoretical and experimental studies.
• This approach accelerates the discovery of new magnetic organic materials for potential technological applications.