On the influence of exact exchange on transition metal superatoms

2020 ◽  
Vol 22 (2) ◽  
pp. 772-780 ◽  
Author(s):  
J. T. A. Gilmour ◽  
N. Gaston
Keyword(s):  
Transition Metal ◽  
Metal Cluster ◽  
Transition Metal Cluster ◽  
Cluster Calculations ◽  
Exact Exchange

The inclusion of exact exchange in superatomic transition metal cluster calculations influences the net number of superatomic electrons, and consequently the magnetism of the cluster.

Structural Disorder in Intermetallic Boride Pr21M16Te6B30 (M = Mn, Fe): A Transition Metal Cluster and Its Evil Twin

2020 ◽  
Vol 59 (4) ◽  
pp. 2484-2494
Author(s):  
Tate O. Engstrand ◽  
Kaya Wei ◽  
Ryan Baumbach ◽  
Yan Xin ◽  
Susan E. Latturner
Keyword(s):  
Transition Metal ◽  
Metal Cluster ◽  
Structural Disorder ◽  
Transition Metal Cluster
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