Unbiased Determination of Structural and Electronic Properties of Gold Clusters with up to 58 Atoms

2007 ◽  
Vol 111 (34) ◽  
pp. 12528-12535 ◽  
Author(s):  
Yi Dong ◽  
Michael Springborg
Keyword(s):  
Electronic Properties ◽  
Gold Clusters ◽  
Structural And Electronic Properties

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.

Density Functional Theory Determination of Structural and Electronic Properties of Struvite

2010 ◽  
Vol 114 (29) ◽  
pp. 7800-7808 ◽  
Author(s):  
Zbigniew Romanowski ◽  
Paweł Kempisty ◽  
Jolanta Prywer ◽  
Stanisław Krukowski ◽  
Agnieszka Torzewska
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Functional Theory ◽  
Structural And Electronic Properties

Ligand and Solvation Effects on the Structural and Electronic Properties of Small Gold Clusters

2014 ◽  
Vol 118 (8) ◽  
pp. 4362-4376 ◽  
Author(s):  
F. Dufour ◽  
B. Fresch ◽  
O. Durupthy ◽  
C. Chaneac ◽  
F. Remacle
Keyword(s):  
Electronic Properties ◽  
Gold Clusters ◽  
Solvation Effects ◽  
Structural And Electronic Properties

Probing the structural and electronic properties of cationic rubidium–gold clusters: [AunRb]+ (n = 1–10)

2015 ◽  
Vol 114 (6) ◽  
pp. 784-796 ◽  
Author(s):  
Ya-Ru Zhao ◽  
Hai-Rong Zhang ◽  
Yu Qian ◽  
Xu-Chao Duan ◽  
Yan-Fei Hu
Keyword(s):  
Electronic Properties ◽  
Gold Clusters ◽  
Structural And Electronic Properties
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