Figure 4
From: Nanoclusters Synthesized by Synchrotron Radiolysis in Concert with Wet Chemistry
Theoretical Cu K-XANES spectra for Cu13 clusters with Ih and c-Oh symmetry, obtained by the FPMS calculation, compared with the experiment (a). The RDFs calculated for the Ih and c-Oh model clusters coordinated with ligand amine RNH2 (neutral model cluster, NMC) and deprotonated amido RNH− (charged model cluster, CMC) (b). Orbital energy diagram (α-spin orbitals only, for simplicity) with the HOMO-LUMO gap also illustrated (c).
