A new magic titanium-doped gold cluster and orientation dependent cluster-cluster interaction

Abstract

The stability and structures of titanium-doped gold clusters AunTi (n=2–16) are studied by the relativistic all-electron density-functional calculations. The most stable structures for AunTi clusters with n=2–7 are found to be planar. A structural transition of AunTi clusters from two-dimensional to three-dimensional geometry occurs at n=8, while the AunTi (n=12–16) prefer a gold cage structure with Ti atom locating at the center. Binding energy and second-order energy differences indicate that the Au14Ti has a significantly higher stability than its neighbors. A high ionization potential, low electron affinity, and large energy gap being the typical characters of a magic cluster are found for the Au14Ti. For cluster-cluster interaction between magic transition-metal-doped gold clusters, calculations were performed for cluster dimers, in which the clusters have an icosahedral or nonicosahedral structure. It is concluded that both electronic shell effect and relative orientation of clusters are responsible for the cluster-cluster interaction.

Structures and Stabilities of the Metal Doped Gold Nano-Clusters: M@Au10 (M = W, Mo, Ru, Co)

“…Walter and Häkkinen [29] studied theoretically the endohedral M@Au 16 [M = Si and Al] clusters by using density functional theory and Born–Oppenheimer molecular dynamics, concluding that Si@Au 16 is a magic species with 20 delocalized electrons. Chen et al studied the titanium-doped small gold clusters Au n Ti (n = 2 – 16) [30], and Zorriasatein et al investigated the electronic and structural properties of the copper-doped gold clusters, Au n Cu − (n = 12 – 18) [31]. Doping of the gold cage Au 16 − with Si, Ge, and Sn has also appeared in literature [32].…”

Structure, stability, and magnetism of (CoRh)n (n⩽5) alloy clusters: Density-function theory investigations

“…This suggests that both of the two clusters display a relative closure of electron shell. Therefore, the larger gap of the (CoRh) 2 and (CoRh) 4 clusters should be mainly originate from their relative closure of electron shell [35].…”

Structural and electronic properties of tungsten nanoclusters by DFT and basin-hopping calculations

“…Fig. 4 shows the prole of HOMO-LUMO gap 50,54 for the W nanocluster with different sizes. It can be found that almost all gaps of W n (n ¼ 2-16) were larger than 0.15 eV.…”