Reactivity of AgNCo− (N = 4–14) is examined against oxygen to characterize their electronic structures. Localized Co 3d is suggested for N ≤ 11 due to their high reactivity. This result, in particular for Ag8Co−, is in contrast to our previous study based on photoelectron spectroscopy (Tono et al., 2007); Ag8Co− was reported to form an 18-electron closed shell via s–d interaction with delocalized 3d, which suggests low reactivity. The present updated DFT analysis provides revised understandings of AgNCo− clusters, explaining both reactivity and photoelectron spectra consistently.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry