Hydrogen vacancies facilitate hydrogen transport kinetics in sodium hydride nanocrystallites

We report ab initio calculations based on density-functional theory, of the vacancy-mediated hydrogen migration energy in bulk NaH and near the NaH(001) surface. The estimated rate of the vacancy mediated hydrogen transport, obtained within a hopping diffusion model, is consistent with the reaction rates of H-D exchange in nano-NaH at the...

Electron-capture decay rate of 7Be@C60 by first-principles calculations based on density functional theory

Carrying out a first-principles calculation assuming linear relationship between the electron density at Be nucleus and the electron-capture (EC) decay rate, we explained why 7Be@C60 shows higher EC decay rate than 7Be crystal, which was originally found experimentally by Ohtsuki et al. [Phys. Rev. Lett. 93, 112501 (2004)]. From the results of...

Structural modulation and electronic structural features in the charge ordered state of La0.5Sr1.5MnO4