Figure 12.
Orbital energies (eV) in the frontier orbital region of the optimized Pt6-C95H26, Pt6-C94H26, and Pt6-C93H26 configurations whose structures are given in Figure 5–Figure 7. The HOMO-LUMO gaps are given. Orbitals originated from 5d(Pt) orbitals are denoted by blue bars, and those with no or less 5d(Pt) orbital contribution are denoted by black bars.