A simple scheme for finding magnetic aromatic hydrocarbon molecules
Alexandra Valentim, G. A. Bocan, J. D. Fuhr, D. J. García, Geetanjali Giri, Manoranjan Kumar, S. Ramasesha
Abstract
We introduce a simple computational procedure to screen large sets of molecules and identify likely candidates to exhibit magnetism. We consider small molecules that combine azulenes and naphthalenes and find two new magnetic molecules.
Topics & Concepts
Simple (philosophy)MoleculeMagnetismScheme (mathematics)HydrocarbonComputational chemistryChemistryChemical physicsStatistical physicsPhysicsQuantum mechanicsMathematicsOrganic chemistryMathematical analysisEpistemologyPhilosophySynthesis and Properties of Aromatic CompoundsMagnetism in coordination complexesGraphene research and applications