Electronic states of lithium amide

Kamakura, Nozomu

Here, the electronic structure of lithium amide LiNH, which is expected as a candidate for high capacity hydrogen storage materials, is presented. In this study, the electronic structure of insulator lithium amide has been investigated by N 1 soft X-ray emission (XES) and absorption (XAS) spectroscopies. The XES and XAS spectra show a band gap between the valence and conduction bands. The valence bands consist of three peaks, which extend up to 8 eV from the valence band top. These features are consistent with the calculation. The high binding energy peak in the XES spectrum is attributed to the N 2 state strongly hybridized with H 1 state. The bonding between N and H in the amide ion [NH] has been discussed in the presentation.