Computing gold cluster energies with density functional theory: the importance of correlation

Abstract

Energies calculated with density functional theory depend critically on the choice of the exchange-correlation functional. In this work, we use measured dissociation energies of Aun+ (n = 5-17) clusters as...

The size-dependent influence of palladium doping on the structures of cationic gold clusters

“… 49 See for example the correct prediction of dissociation energies of Au n + clusters by the B2PLYP functional. 50 This calculation yields an energy difference of 0.20 eV, thus essentially the same value as with LC-ωPBEh. This observation, however, does not rule out the possibility that DFT itself is not appropriate in this case, although given its success for the other sizes that explanation seems unlikely.…”

Radiative cooling in silver and palladium doped gold clusters

“…Such a link between closed subshell electronic configurations and higher dissociation energies has been proven explicitly by the density functional theory (DFT) calculations performed in ref. 47, 49 and 55. Assuming a common frequency factor of ω a = 2.4 × 10 15 s −1 (ref.…”

A DFT-Based Investigation of the properties of gold nanoclusters up to Au20

“…It should be noted that most effects studied experimentally are energetic in nature, and that a su ciently good geometric optimization is no guarantee that such energetic quantities are predicted correctly. Problems associated with energy functional of other materials are accentuated by the well-known di culties for gold caused by relativistic effects [27].…”

“…In this work, we have investigated the properties of gold nanoclusters by using Density Functional Theory (DFT). By referring to the literature, we can see that the DFT has been the method of choice in most studies, given its decent accuracy and low computational cost [27]. Optimizations and frequency analysis of gold clusters with up to 20 atoms are performed with the Generalized Gradient Approximation (GGA) BLYP (Becke, 1988;Lee et al, 1988) functional in Dmol 3 combined with the all-electron relativistic core treatment and corresponding Double Numerical plus Polarization (DNP) basis set.…”