Optical properties of silver Agn nanoclusters are demonstrated to be dependent on their size, structure and charge state. It is found that when being contained in the sodalite cavity of LTA zeolite the tetradecanuclear hexacation silver cluster Ag146+ is stable. Its lower-lying states and optical spectrum are theoretically determined using the quantum chemical TD-DFT method. Its ground state possesses an outer-shell electron configuration of A1g2 T2g6 mimicking the s2 p6 valence of noble gas atoms. These frontier orbitals are constructed from 5s,5p(Ag)-AOs with contributions from framework oxygen atoms. |
