Atomically Precise Gold Catalysis - Atomically-Precise Methods for Synthesis of Solid Catalysts - page 101

d n 9 r 4 n g | 7

.

Figure 4.9 (A) Kohn-Sham orbital energy level diagram for a model compound

Au 25 (SH) 18 . The energies are in units of eV. Each KS orbital is drawn to
indicate the relative contributions (line length with color labels) of the
atomic orbitals of Au (6sp) in green, Au (5d) in blue, S (3p) in yellow, and
others in gray (those unspecified atomic orbitals, each with a o 1%
contribution). The left column of the KS orbitals shows the orbital
symmetry (g, u) and degeneracy (in parenthesis); the right column
shows the HOMO and LUMO sets. (B) The theoretical absorption spec-
trum of Au 25 (SH) 18 . Peak assignments: peak 'a' corresponds to 1.8 eV
observed, peak 'b' corresponds to 2.75 eV (observed), and peak 'c'
corresponds to 3.1 eV (observed).
(Reproduced with permission from ref. 47, Copyright American
Chemical Society, 2008).