Intrinsic Chirality in Bare Gold Nanoclusters: The Au34− Case

Abstract

In this work, we provide theoretical evidence on the existence of energetically stable chiral structures for bare gold clusters. Density functional theory calculations within the generalized-gradient approximation were performed to systematically study structural, vibrational, electronic, and optical properties of the lowest-lying isomers of the Au34Z, (Z = +1, 0, −1), clusters. Our results show that for the neutral and charged clusters, the lowest-energy isomer has a C1 (chiral) structure. In addition, a C3 (chiral) isomer was found nearly degenerate in energy with the C1 isomer. These results are in agreement with previous theoretical-experimental studies done for the Au34− cluster; however, because our calculated molecular scattering functions for the C1 and C3 isomers of this cluster are almost indistinguishable, it is concluded that the actual resolution in trapped ion electron diffraction experiments is not enough to discriminate between them. On the other hand, the electronic density of states of t...