Organic heterocyclic molecules become superalkalis

Abstract

An organic molecule which behaves like a superalkali has been designed from an aromatic heterocyclic molecule, pyrrole. Using first-principles calculation and a systematic two-step approach, we can have superalkali molecules with a low ionization energy, even lower than that of Cs. Couple cluster (CCSD) calculation reveals that a new heterocycle, C₃N₂(CH₃)₅ derived from a well-known aromatic heterocycle, pyrrole (C₄H₅N) has an ionization energy close to 3.0 eV. A molecular dynamics calculation on C₃N₂(CH₃)₅ reveals that the structure is dynamically stable.