Predicting electron affinities with density functional theory: Some positive results for negative ions

1997 ◽  
Vol 107 (7) ◽  
pp. 2529-2541 ◽  
Author(s):  
Gregory S. Tschumper ◽  
Henry F. Schaefer
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Negative Ions ◽  
Electron Affinities ◽  
Functional Theory ◽  
Positive Results

scholarly journals Predicting the new carbon nanocages, fullerynes: a DFT study

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Mohammad Qasemnazhand ◽  
Farhad Khoeini ◽  
Farah Marsusi
Keyword(s):  
Density Functional Theory ◽  
Lithium Ion Batteries ◽  
Density Functional ◽  
Lithium Ion ◽  
The Other ◽  
Electron Affinities ◽  
Chemical Formula ◽  
Functional Theory ◽  
Triple Bonds ◽  
Structural And Electronic Properties

AbstractIn this study, based on density functional theory, we propose a new branch of pseudo-fullerenes which contain triple bonds with sp hybridization. We call these new nanostructures fullerynes, according to IUPAC. We present four samples with the chemical formula of C4nHn, and the structures derived from fulleranes. We compare the structural and electronic properties of these structures with those of two common fullerenes and fulleranes systems. The calculated electron affinities of the sampled fullerynes are negative, and much smaller than those of fullerenes, so they should be chemically more stable than fullerenes. Although fulleranes also exhibit higher chemical stability than fullerynes, but pentagon or hexagon of the fullerane structures cannot pass ions and molecules. Applications of fullerynes can be included in the storage of ions and gases at the nanoscale. On the other hand, they can also be used as cathode/anode electrodes in lithium-ion batteries.

Calculation of Ionization Potential and Electron Affinity of the Optoelectronic Material Iridium (III) Metal Complexes Containing the 2-phenyl Pyridine-Type Ligands

2013 ◽  
Vol 738 ◽  
pp. 52-55
Author(s):  
Hong Ying Xia ◽  
Guo Hua Ge ◽  
Feng Zhao
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Metal Complexes ◽  
Ionization Potential ◽  
Transition Metal Complexes ◽  
Electron Affinity ◽  
Density Functional ◽  
Electron Affinities ◽  
Functional Theory ◽  
Experimental Values

Solid state ionization potential and electron affinity of iridium (III) metal complexes containing the 2-phenyl pyridine-type ligands was calculated using density functional theory (DFT). It is shown that the calculated results are in well agreement with the experimental values. With this approach, it is convince to obtain solid state ionization potentials and electron affinities of a range of neutral transition metal complexes.

Calculation of the second electron affinities of atoms

1990 ◽  
Vol 68 (9) ◽  
pp. 1585-1589 ◽  
Author(s):  
Yufei Guo ◽  
M. A. Whitehead
Keyword(s):  
Experimental Data ◽  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Energy ◽  
Energy Functional ◽  
The Self ◽  
Electron Affinities ◽  
Functional Theory ◽  
Sphere Radius ◽  
Generalized Exchange

The second electron affinities of the atoms helium to krypton are calculated using the self-interaction corrected generalized exchange local-spin-density functional theory with the correlation energy functional. The dependence of the second electron affinities of the elements O, S, and Se on the Watson sphere radius is discussed. The present results are compared with other theoretical values and experimental data for the elements helium through krypton. Keywords: second electron affinity, density functional theory.

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