Ionization Potential, Electron Affinity, Electronegativity, Hardness, and Electron Excitation Energy:  Molecular Properties from Density Functional Theory Orbital Energies

2003 ◽  
Vol 107 (20) ◽  
pp. 4184-4195 ◽  
Author(s):  
Chang-Guo Zhan ◽  
Jeffrey A. Nichols ◽  
David A. Dixon
Keyword(s):  
Density Functional Theory ◽  
Excitation Energy ◽  
Ionization Potential ◽  
Electron Affinity ◽  
Density Functional ◽  
Electron Excitation ◽  
Molecular Properties ◽  
Functional Theory ◽  
Electron Excitation Energy ◽  
Orbital Energies

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.

Structures and stabilities of (OsnN)0,±(n = 7 − 11) clusters

2015 ◽  
Vol 29 (23) ◽  
pp. 1550163
Author(s):  
W. L. Guo ◽  
L. L. Zhang ◽  
M. Luo ◽  
X. R. Zhang
Keyword(s):  
Density Functional Theory ◽  
Ionization Potential ◽  
Electron Affinity ◽  
Ground State ◽  
Density Functional ◽  
Magic Number ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Generalized Gradient Approximation ◽  
Ground State Structures

Structures and stabilities of [Formula: see text] clusters have been systematically studied via using density functional theory (DFT) with generalized gradient approximation (GGA). The calculations show that the stable configurations of [Formula: see text] are such structures with one N atom bonded to the external of the basic constructions consisting of Os atoms. Meanwhile, [Formula: see text] clusters [Formula: see text] represent “magic number” effect, and 8 is the magic number. Additionally, the ground-state structures of [Formula: see text] clusters have the best stability, while that of [Formula: see text] cluster possesses the worst stability. The result of the study on the ionization potential (IP) and the electron affinity (EA) shows that there are not topological differences among the configurations of [Formula: see text][Formula: see text] clusters.

Electron affinity and ionization potential of 2D octagon-structure nitrogen under strain

2019 ◽  
Vol 33 (30) ◽  
pp. 1950371
Author(s):  
Chunshan He ◽  
Weiliang Wang
Keyword(s):  
Density Functional Theory ◽  
Ionization Potential ◽  
Electron Affinity ◽  
Density Functional ◽  
Functional Theory ◽  
Number Of Layers ◽  
The Difference

We studied the electron affinity (EA) and ionization potential (IP) of 2D octagon-structure nitrogen with density functional theory (DFT). The monolayer, bilayer, trilayer and tetralayer configurations of this material are investigated. We discussed the effect of strain and the effect on number of layers. The variation of EA and IP is found to be larger than 0.6 eV under strain less than 10%. The IPs decrease with number of layers while EAs are almost independent on number of layers. The difference of IP is larger than 0.4 eV between monolayer and tetralayer structures.

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