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• W2106588998 abstract "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. © 2012 Wiley Periodicals, Inc." @default.
• W2106588998 created "2016-06-24" @default.
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• W2106588998 date "2012-05-21" @default.
• W2106588998 modified "2023-10-16" @default.
• W2106588998 title "Multi-zinc-expanded graphene patches: Tetraradical versus diradical character" @default.
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• W2106588998 doi "https://doi.org/10.1002/jcc.23018" @default.
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