Circular dichroism simulated spectra of chiral gold nanoclusters: A dipole approximation

TL;DR

This paper presents a theoretical method to simulate circular dichroism spectra of chiral gold nanoclusters using the dipole approximation, enabling differentiation of clusters based on their chirality and geometric structure.

Contribution

It introduces a dipole approximation approach for simulating CD spectra of chiral gold nanoclusters, linking spectral features to cluster geometry and chirality.

Findings

CD spectra distinguish different chirality indexes

Interatomic distance distribution influences CD lineshapes

Supports quantification of nanocluster chirality

Abstract

Circular dichroism (CD) spectra of chiral bare and thiol-passivated gold nanoclusters have been calculated within the dipole approximation. The calculated CD spectra show features that allow us to distinguish between clusters with different indexes of chirality. The main factor responsible of the differences in the CD lineshapes is the distribution of interatomic distances that characterize the chiral cluster geometry. These results provide theoretical support for the quantification of chirality and its measurement, using the CD lineshapes of chiral metal nanoclusters.