Determining excited state processes for small nanoclusters, specifically gold, aids in our ability to finetune luminescent materials and optical devices. Using TDDFT and TDDFT+TB, we put forward a detailed theoretical explanation for the dual emission peaks displayed in Au14Cd(S-Adm)12 (Adm = Adamantane). As dual emission is relatively rare, we decipher whether the mechanism originates from two different excited states, or from two different minima on the same excited state surface. This unique mechanism, which proposes that the dual emission results from two minima on the first excited state, stems from movement in the bi-tetrahedron core, which can be tailored to create a versatile nanosensor as mentioned in recent literature.

Deciphering the dual emission in the photoluminescence of Au<sub>14</sub>Cd(SR)<sub>12</sub>: A theoretical study using TDDFT and TDDFT+TB

ACS Spring Meeting 2021

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.

Deciphering the dual emission in the photoluminescence of Au14Cd(SR)12: A theoretical study using TDDFT and TDDFT+TB

Deciphering the dual emission in the photoluminescence of Au₁₄Cd(SR)₁₂: A theoretical study using TDDFT and TDDFT+TB