Equilibrium Geometries, Stabilities, and Electronic Properties of the Bimetallic M2-doped Aun(M = Ag, Cu;n= 1−10) Clusters: Comparison with Pure Gold Clusters

2011 ◽  
Vol 115 (5) ◽  
pp. 569-576 ◽  
Author(s):  
Ya-Ru Zhao ◽  
Xiao-Yu Kuang ◽  
Bao-Bing Zheng ◽  
Yan-Fang Li ◽  
Su-Juan Wang
Keyword(s):  
Electronic Properties ◽  
Gold Clusters ◽  
Pure Gold ◽  
Equilibrium Geometries

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

2011 ◽  
Vol 18 (4) ◽  
pp. 1333-1343 ◽  
Author(s):  
Ya-Ru Zhao ◽  
Xiao-Yu Kuang ◽  
Peng Shao ◽  
Cheng-Gang Li ◽  
Su-Juan Wang ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Gold Clusters ◽  
Systematic Search ◽  
Pure Gold

Structures, Stabilities, and Electronic Properties for Rare-Earth Lanthanum Doped Gold Clusters

2015 ◽  
Vol 70 (2) ◽  
pp. 91-99 ◽  
Author(s):  
Ya-Ru Zhao
Keyword(s):  
Rare Earth ◽  
Electronic Properties ◽  
Density Functional ◽  
3D Structure ◽  
Gold Clusters ◽  
Pure Gold ◽  
Chemical Hardness ◽  
Functional Theory ◽  
Wiberg Bond Indices ◽  
Optimized Geometries

AbstractThe structures, stabilities, and electronic properties of rare-earth lanthanum doped gold La2Aun (n = 1–9) and pure gold Aun (n ≤ 11) clusters have been investigated by using density functional theory. The optimized geometries show that the lowest energy structures of La2Aun clusters favour the 3D structure at n ≥ 3. The lanthanum atoms can strongly enhance the stabilities of gold clusters and tend to occupy the most highly coordinated position. By analysing the gap, vertical ionization potential, and chemical hardness, it is found that the La2Au6 isomer possesses higher stability for small-sized La2Aun clusters (n = 1–9). The charges in the La2Aun clusters transfer from La atoms to the Aun host. In addition, Wiberg bond indices analysis reveals that the intensity of different bonds of La2Aun clusters exhibits a sequence of La–La bond > La-Au bond > Au–Au bond.

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