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

2011 ◽  
Vol 13 (21) ◽  
pp. 10119 ◽  
Author(s):  
Su Juan Wang ◽  
Xiao Yu Kuang ◽  
Cheng Lu ◽  
Yan Fang Li ◽  
Ya Ru Zhao
Keyword(s):  
Electronic Properties ◽  
Cluster Size ◽  
Gold Clusters ◽  
Pure Gold

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.

scholarly journals Density functional study of structures, stabilities and electronic properties of AgAunλ(λ=0,±1;n=1-12){\rm{AgAu}}_n^\lambda \left( {\lambda = 0, \pm 1;n = 1 - 12} \right) clusters: comparison with pure gold clusters

2020 ◽  
Vol 38 (1) ◽  
pp. 97-107 ◽  
Author(s):  
Prabhat Ranjan ◽  
Tanmoy Chakraborty ◽  
Ajay Kumar
Keyword(s):  
Electronic Properties ◽  
Density Functional ◽  
Gold Clusters ◽  
Pure Gold ◽  
Functional Study ◽  
Bimetallic Clusters ◽  
Planar Geometry ◽  
Lumo Energy ◽  
Energy Gaps ◽  
Homo Lumo

AbstractGeometrical structures, relative stabilities and electronic properties of neutral, cationic and anionic pure gold {\rm{A}}u_{n + 1}^\lambda and Ag-doped bimetallic {\rm{AgAu}}_n^\lambda \left( {\lambda = 0, \pm 1;n = 1 - 12} \right) clusters have been systematically investigated by using density functional theory methodology. The optimized structures show that planar to three-dimensional structural transition occurs at n = 5 for cationic clusters. Due to strong relativistic effect of Au clusters, the ground state configurations of neutral and anionic bimetallic clusters favor planar geometry till n = 12. Silver atoms tend to occupy the most highly coordinated position and form the maximum number of bonds with Au atoms. The computed HOMO-LUMO energy gaps, fragmentation energies and second-order difference of energies show interesting odd-even oscillation behavior. The result indicates that AgAu5, {\rm{AgAu}}_2^ + and {\rm{AgAu}}_2^ - are the most stable clusters in this molecular system. The DFT based descriptors of bimetallic clusters are also discussed and compared with pure gold clusters. The high value of correlation coefficient between HOMO-LUMO energy gaps and DFT based descriptors supports our analysis. A good agreement between experimental and theoretical data has been obtained in this study.

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