scholarly journals On the accuracy of density functional theory for iron—sulfur clusters

2006 ◽  
Vol 27 (12) ◽  
pp. 1385-1397 ◽  
Author(s):  
Robert K. Szilagyi ◽  
Mark A. Winslow
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Iron Sulfur Clusters ◽  
Iron Sulfur

The diversity of iron−sulfur bonding in binuclear iron carbonyl sulfides

2014 ◽  
Vol 92 (8) ◽  
pp. 750-757
Author(s):  
Liqing Zhou ◽  
Guoliang Li ◽  
Qian-Shu Li ◽  
Yaoming Xie ◽  
R. Bruce King
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Iron Carbonyl ◽  
Low Energy ◽  
Single Bond ◽  
Functional Theory ◽  
Iron Sulfur ◽  
Co Dissociation ◽  
Similar Density ◽  
Binuclear Iron

The potential accessibility of Fe2S(CO)n derivatives with 1:2 sulfur to iron ratios by the decarboxylation of iron carbonyl thionyls has led to their investigation using density functional theory. The lowest energy Fe2S(CO)n (n = 8, 7, 6) structures are predicted to be singlet structures with all terminal CO groups, a bridging sulfur atom, and a formal Fe–Fe single bond of length ∼2.5 Å. The Fe−S distances in these structures shorten from ∼2.3 to ∼2.1 Å as CO groups are lost, suggesting an increase in the formal Fe−S bond orders. The thermochemistry of CO dissociation suggests that both Fe2S(CO)8 and Fe2S(CO)7 are viable synthetic objectives. A similar density functional theory study of Fe2S2(CO)n derivatives (n = 7, 6, 5) finds the experimentally known Fe2S2(CO)7 structure with a bridging S2CO group and the Fe2S2(CO)6 structure with a bridging disulfide ligand to be the lowest energy structures by substantial margins of ∼17 and ∼21 kcal/mol, respectively. The low-energy structures for the unsaturated Fe2S2(CO)5 are derived from the low-energy Fe2S2(CO)6 structures by loss of a CO group in various ways with relatively little change in the underlying Fe2S2 framework.

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

What correlation effects are covered by density functional theory?

2000 ◽  
Vol 98 (20) ◽  
pp. 1639-1658 ◽  
Author(s):  
Yuan He, Jurgen Grafenstein, Elfi Kraka,
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Effects ◽  
Functional Theory
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