PRIVILEGED DOCUMENT FOR REVIEW PURPOSES ONLY The Chiroptical Signatures of Achiral Metal Clusters induced by Dissymmetric Adsorbates
نویسندگان
چکیده
Provided are details for the dissymmetrically-perturbed PIB method (Sections 1.1-1.3, pp S1-S4), nanoparticle structurerelated information (Section 2.1.1, p S-5), the achiral perturbation test case (Section 2.1.2, p. S-5), an example of the distance-dependent CD and effect on chiral image charges by separating the adsorbates from the core (Section 2.1.3, p. S6). In addition we list the Extended-Huckel calculations used to visualize chiral image-charges [1,2] (Section 2.2, p. S-7), and the time-dependent resolution-of-identity approximation density functional theory (TD-RI-DFT) method (Section 2.3, p.S-7) which uses the Random-Phase Approximation (RPA) single-excitation [10-15] approach to compute circular dichroism spectra of chiral-monolayer protected clusters (CMPCs) with both (a) explicit adsorbate and (b) coarse-grained point-charge adsorbate variations. The CPPIB model was built and developed using the gridMathematica software package.[7]
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