Structural and electronic properties of silver-doped gold clusters AunAgv(2 ≤ n ≤ 10;v = 0, ±1): comparison with pure gold clusters

2011 ◽  
Vol 109 (16) ◽  
pp. 2057-2068 ◽  
Author(s):  
Peng Lu ◽  
Xiao-Yu Kuang ◽  
Ai-Jie Mao ◽  
Zhen-Hua Wang ◽  
Ya-Ru Zhao
Keyword(s):  
Electronic Properties ◽  
Gold Clusters ◽  
Pure Gold ◽  
Structural And Electronic Properties

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

Structural and Electronic Properties of Stable AunIr2 (n = 1 – 7) Clusters: Comparison with Pure Gold Clusters

2012 ◽  
Vol 67 (12) ◽  
pp. 729-738 ◽  
Author(s):  
Li-Ping Ding ◽  
Xiao-Yu Kuang ◽  
Peng Shao ◽  
Ming-Min Zhong ◽  
Yan-Fang Li
Keyword(s):  
Population Analysis ◽  
Magnetic Moments ◽  
Gold Clusters ◽  
Binding Energies ◽  
Pure Gold ◽  
Generalized Gradient ◽  
Geometrical Structures ◽  
Structural And Electronic Properties ◽  
Higher Spin ◽  
The Stability

The geometrical structures, relative stabilities, electronic and magnetic properties of AunIr2 (n = 1 - 7) clusters have been systematically investigated by using meta-generalized gradient approximation (meta-GGA) Tao-Perdew-Staroverov-Scuseria (TPSS) functional in comparison with pure gold clusters. The optimized geometries show that the two doping iridium atoms can affect the structure of the host cluster. Compared with the pure Aun+2 clusters, the lowest energy AunIr2 (n=1 - 7) clusters favour higher spin multiplicity except for Au7Ir2. Furthermore, the calculated binding energies, fragmentation energies, second-order difference energies, and the highest occupied-lowest unoccupied energy gaps indicate that the stability of AunIr2 is enhanced. Natural population analysis reveals that the charges transfer from the Aun frames to the iridium atoms for Au3;4;6;7Ir2 clusters. In addition, charges and magnetic moments of 6s, 5d, and 6p states for the iridium atoms in AunIr2 (n = 1 - 7) clusters are also analyzed and compared.

scholarly journals Structural and Electronic Properties of Gold Clusters

2005 ◽  
Vol 1 (4) ◽  
pp. 319-330 ◽  
Author(s):  
Denitsa Alamanova ◽  
Yi Dong ◽  
Habib ur Rehman ◽  
Michael Springborg ◽  
Valeri G. Grigoryan
Keyword(s):  
Total Energy ◽  
Electronic Properties ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Gold Clusters ◽  
Structural And Electronic Properties ◽  
Geometric Packing

We study the structure and energetics of AuN clusters by means of parameterfree density-functional calculations (N ≤ 8), jellium calculations (N ≤ 60), embeddedatom calculations (N ≤ 150), and parameterized density-functional calculations (N ≤ 40) in combination with different methods for determining the structure of the lowest total energy. By comparing the results from the different approaches, effects due to geometric packing and those due to the electronic orbitals can be identified. Different descriptors that highlight the results of the analysis are presented and used.

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