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

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 2 p partial electronic structures of this insulating material were respectively measured by soft X-ray emission and absorption spectroscopies using an O 1 s -2 p 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 2 p 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. [Display omitted] • Atomic structures of Ag containing zeolite were studied by a pair distribution function analysis. • Electronic structures were obtained by soft X-ray absorption and emission spectroscopies. • DFT calculations were carried out for obtaining basic knowledges beyond the experimental data. • Antibacterial function is related to a smattering charge on the Ag atoms for a free radical effect. [ABSTRACT FROM AUTHOR]