Geometries, stabilities, and electronic properties of Pt-group-doped gold clusters, their relationship to cluster size, and comparison with pure gold clusters

Abstract

A systematic study of bimetallic Au(n)M(2) (n = 1-6, M = Ni, Pd, and Pt) clusters is performed by using density functional theory at the B3LYP level. The geometric structures, relative stabilities, HOMO-LUMO gaps, natural charges and electronic magnetic moments of these clusters are investigated, and compared with pure gold clusters. The results indicate that the properties of Au(n)M(2) clusters for n = 1-3 diverge more from pure gold clusters, while those for n = 4-6 show good agreement with Au(n) clusters. The dissociation energies, the second-order difference of energies, and HOMO-LUMO energy gaps, exhibiting an odd-even alternation, indicate that the Au(4)M(2) clusters are the most stable structures for Au(n)M(2) (n = 1-6, M = Ni, Pd, and Pt) clusters. Moreover, we predict that the average atomic binding energies of these clusters should tend to a limit in the range 1.56-2.00 eV.

Methane Dissociation on Bimetallic AuNi3, Au2Ni2 and Au3Ni Clusters‐A DFT Study

“…The HOMO‐LUMO gap is an important parameter which determines the chemical reactivity and stability of the metal clusters . The properties of the clusters fluctuate with the odd‐even number of doped gold atoms ,. Thus the order of stability is Au 3 Ni>AuNi 3 >Au 2 Ni 2 .…”

“…investigated the structural and electronic properties of small Au m Ni n (m+n≤6) clusters, and concluded that the reactivity of Au−Ni bimetallic clusters towards small molecules is higher than the pure gold clusters. The DFT studies had been shown that the fluctuation of the properties follows the odd‐even oscillation for the bimetallic Au n M 2 (n=1‐6, M=Ni, Pd, and Pt) clusters . The deposition of small bimetallic Cu 3 Au, Cu 7 Ni 3 , Ni 3 Pd 2 , Au 3 Ni and Ni 3 Au clusters on amorphous graphite surface are investigated experimentally applying electron microscopy and photoelectron spectroscopy .…”

A density functional theory study on structures, stabilities, and electronic and magnetic properties of Au C (n= 1–9) clusters

“…It is worth noting that the lowest-energy structures of Au n+1 (n=1-9) cluster system are in great agreement with the previous results. [20,22,28,[65][66][67][68][69][70][71] The averaged atomic binding energies, E b (n), attachment energies, ΔE(n), second-order difference of energies, Δ 2 E(n), vertical ionization potential, VIP, vertical electron affinity, VEA, chemical hardness, η, and the highest occupied-lowest unoccupied molecular orbital (HOMO-LUMO) gaps of pure gold clusters are also calculated and compared with the corresponding values of the Au n C (n=1-9) clusters. In addition, to provide effective guidelines for future experimental studies, we also calculated the vibrational frequencies for the lowest-energy structures of Au n C (n=1-9) clusters, which are listed in Table S3.…”

“…[19][20][21][22][23][24][25][26] Due to the significant role in catalysis and nanotechnology, the gold clusters have been and continued to become an increasingly interesting topic of research from both fundamental and practical viewpoints. So far there have been a large amount of experimental and theoretical studies on the pure gold clusters with impurity atom X, [27][28][29][30][31][32][33][34][35][36][37] and the most common are the transition metal impurities. In addition, as for the number of the dopant atoms, the single-doped situation predominates compared to the double-doped even triple-doped situation.…”

Structure, stability, and electronic property of carbon-doped gold clusters AunC− (n = 1–10): A density functional theory study

“…Compared with the Au n M 2 (M = Pd, Pt; n = 1-4) clusters, Au n Ni 2 clusters show an inverse odd-even alternation phenomenon in magnetic property. 30 A density functional theory (DFT) study of Au n M 2 (M = Si, P; n = 1-8) clusters 31 indicates that the most stable isomers for Au n Si 2 and Au n P 2 (n = 1-8) clusters prefer a 3D structure when n is equal to or greater than 2 and 3, respectively. For single doping, Wang and co-workers reported that isoelectronic replacement of Au by Cu or Ag changes the onset of the 2D to 3D structural transition to a smaller size.…”