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Several prior experimental and theoretical studies have been reported on Al3N and have shown that the D3h isomer is the global minimum. In this work, we attempt to theoretically design new molecular materials containing the D3h Al3N as unit. A novel series of metal complexes with the Al3N ligand, including [(Al3N)K(Al3N)]+ (traditional homo-decked sandwich), [(Al3N)ZnZn(Al3N)]2+ (binuclear metallocene),...
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