title: Multi-zinc-expanded graphene patches: tetraradical versus diradical character.
abstract: Three classes of multi-Zn-expanded graphene patches in different shapes are computationally designed through introducing a Zn chain into the corresponding middle benzenoid chain. Both density functional theory and complete active space self-consistent field calculations predict that molecules of nnn-quasi-linear and nnn-slightly bent series have the open-shell broken-symmetry (BS) singlet diradical ground states, whereas those of n(n+1)n species possess quintet tetraradical as their ground state and become open-shell BS singlet tetraradicals when they are in a higher energy state. These results offer the first theoretical attempt to introduce multi-Zn into the small graphene patches to form Zn-expanded graphene patches, leading them to polyradical structures. This work provides an executable strategy to yield molecules which have stable polyradicaloid character and enhanced electronic properties of multi-Zn-expanded graphene patches.
authors.affiliation: The Center for Modeling and Simulation Chemistry, School of Chemistry and Chemical Engineering, Shandong University, Jinan, People's Republic of China.
authors.forename: Hongfang
authors.initials: H
authors.lastname: Yang
authors.forename: Qisheng
authors.initials: Q
authors.lastname: Song
authors.forename: Xinyu
authors.initials: X
authors.lastname: Song
authors.forename: Yuxiang
authors.initials: Y
authors.lastname: Bu