Size dependence of the structures and energetic and electronic properties of gold clusters

Abstract

The structures and stabilities of gold clusters with up to 14 atoms have been determined by density-functional theory. The structure optimizations and frequency analysis are performed with the Perdew-Wang 1991 gradient-corrected functional combined with the effective core potential and corresponding valence basis set (LANL2DZ). The turnover point from two-dimensional to three-dimensional geometry for gold clusters occurs at Au12. The energetic and electronic properties of the small gold clusters are strongly dependent on sizes and structures, which are in good agreement with experiment and other theoretical calculations. The even-odd oscillation in cluster stability and electronic properties predicted that the clusters with even numbers of atoms were more stable than the neighboring clusters with odd numbers of atoms. The stability and electronic structure properties of gold clusters are also characterized by the maximum hardness principle of chemical reactivity and minimum polarizability principle.

A systematic search for the structures, stabilities, and electronic properties of bimetallic Ca2-doped gold clusters: comparison with pure gold clusters

“…It is clear that the polarizabilities of the gold clusters increase as a function of size n, although a slight oscillatory behavior can be seen up to n=11. These characteristics agree with the results obtained by Li et al [48]. Moreover, the inverse corrections to the polarizabilities versus the ionization potential and hardness were found, and these agree with the results for lithium and sodium clusters obtained by the Ghanty group [61].…”

“…First, the average atomic binding energy and the second-order difference in energy of Au n+2 clusters show even-odd alternation with cluster size. This indicates that the clusters with even numbers of atoms are more stable that their neighboring clusters with odd numbers of atoms, which agrees with the results of previous works [48,53]. Second, the E b (n) values of the Ca 2 Au n clusters are significantly higher than those of the Au n+2 clusters, which suggests that the presence of impurity (Ca) atoms can strongly enhance the stabilities of small gold clusters.…”

“…1. From the figure, it is clear that the structures and electronic states are in good agreement with the previous results [10,11,47,48]. In addition, the average atomic binding energies, the secondorder differences in energy, the HOMO-LUMO gaps, the VIPs, the EAs and the polarizabilities of the gold clusters were studied, and the results were compared with the available experimental values.…”

Density functional study on size-dependent structures, stabilities, electronic and magnetic properties of Au n M (M = Al and Si, n = 1–9) clusters: comparison with pure gold clusters

“…Alexandrova et al predicted that the planar geometries are energetically preferred up to n04 for Li n − . For coinage metal clusters, numerous theoretical works performed by different programs [12][13][14][15][16][17][18], such as Siesta, Gaussian, DMOL, VASP, etc., have demonstrated that gold clusters are more in favor of 1D and 2D conformations than silver and copper due to a strong sd hybridization in Au. Meanwhile, a pronounced catalytic activity related to gold nanoparticles containing as few as 7-8 atoms is also noticeable [8,19].…”

Nonlinear optical properties of Au M (M = Ag, Cu; m= 1, 2) clusters

“…Furthermore, a group of relatively larger structures (Au 16 , Au 15 Ag, Au 15 Cu, Au 14 Ag 2 , Au 14 Cu 2 ) are constructed to study the effect of structural length on clusters' properties. The purpose of choosing structure Au 16 is to avoid the influence of even-odd oscillation in cluster electronic and optical properties [26][27][28]. The origin of the NLO activity of the clusters is analyzed in terms of the calculated UV-Vis spectrums.…”