Theoretical studies of the adamantane-like [Ag24(trz)18]n nanocages with n = 0, +2, +4 and +6

Add time:07/31/2019    Source:sciencedirect.com

Quantum chemistry methods were used to study the [Ag24(trz)18]n nanocage (0, +2, +4 and +6) with intention of obtaining new nanocages. Except for [Ag24(trz)18]6+, the nanocages at triplet state present lowest energy than singlet state. The large energy gap (3.75 eV) implies the higher chemical stability of [Ag24(trz)18]4+ (triplet state) and [Ag24(trz)18]6+ (singlet state). The nanocages with oxidation state of 0 and +2 at triplet state can act as conductors with energy gap below 1 eV. The results herein show that the new nanoclusters predicted may be used as sensors, as conductors, to encapsulate chemical species and in chemical reactions.

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