화학공학소재연구정보센터
Chemical Physics Letters, Vol.720, 32-35, 2019
Theoretical studies of the adamantane-like [Ag-24(trz)(18)](n) nanocages with n=0,+2,+4 and+6
Quantum chemistry methods were used to study the [Ag-24(trz)(18)](n) nanocage (0, + 2, +4 and + 6) with intention of obtaining new nanocages. Except for [Ag-24(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 [Ag-24(trz)(18)](4+ )(triplet state) and [Ag-24(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.