Fig. 6: Theoretical calculation results of Ti8Hn.
From: Isotope-dependent site occupation of hydrogen in epitaxial titanium hydride nanofilms
a Formation energies of Ti8Hn as a function of the number (n) of H calculated for the structures with all H atoms in the T site (nT) and the structures with (n − 1) H atoms in the T site and one H in the O site (n − 1T1O). All possible configurations of H in the super cell were considered, and the lowest level among the configurations is displayed by dashed curves. The inset illustrates a schematic potential energy curve for H(D) in TiH(D)1.5 and the ZPE levels for H(D). b Density of states (DOS) for (1) 16T, (2) 15T1O, (3) 12T and (4) 11T1O structures. Black curves represent the total DOS. Blue and green curves indicate the projected DOS (pDOS) for Ti1-d and Ti2-d states, respectively, where Ti1 indicates a Ti atom away from H at the T site and Ti2 indicates Ti near the H at the T site.
