Atomic and electronic structures of an Ag-containing 4A zeolite

Abstract

Atomic structure of an Ag-containing 4A zeolite with the Ag/Al atomic ratio of about 10% was investigated by a pair distribution function (pdf) analysis. Valence- and conduction-band O 2p partial electronic structures of this insulating material were respectively measured by soft X-ray emission and absorption spectroscopies using an O 1s-2p resonance technique. Moreover, a density functional theory (DFT) hybridized by 25% of Hartree–Fock exchange was applied to determine the atomic structures and electronic states. Although the box size of the DFT calculation was small due to the limited computational power, the present DFT results excellently reproduce the pdf data as well as O 2p partial electron density of states (DOS). The electronic charge distributions in this zeolite with an antibacterial function obtained by the present DFT calculation revealed half-filled charges on the Ag atoms, which may act as a formation of deactivating the bacteria.