Fullerene cyanation does not always increase electron affinity: an experimental and theoretical study

2015 ◽  
Vol 17 (1) ◽  
pp. 551-556 ◽  
Author(s):  
Tyler T. Clikeman ◽  
Shihu H. M. Deng ◽  
Alexey A. Popov ◽  
Xue-Bin Wang ◽  
Steven H. Strauss ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Low Temperature ◽  
Electron Affinity ◽  
Photoelectron Spectroscopy ◽  
Density Functional ◽  
Theoretical Study ◽  
Electron Affinities ◽  
Functional Theory ◽  
Cyano Groups

The electron affinities of C70 derivatives with trifluoromethyl, methyl and cyano groups were studied experimentally and theoretically using low-temperature photoelectron spectroscopy (LT PES) and density functional theory (DFT).

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.

Evolution of CH3NO2/Si interfacial chemistry under reaction conditions: a combined experimental and theoretical study

2017 ◽  
Vol 53 (23) ◽  
pp. 3342-3345 ◽  
Author(s):  
Xueqiang Zhang ◽  
Chen-Guang Wang ◽  
Wei Ji ◽  
Sylwia Ptasinska
Keyword(s):  
Density Functional Theory ◽  
Photoelectron Spectroscopy ◽  
Density Functional ◽  
Theoretical Study ◽  
Ambient Pressure ◽  
Dissociative Adsorption ◽  
Interfacial Chemistry ◽  
Reaction Conditions ◽  
Functional Theory ◽  
X Ray

Dissociative adsorption of CH3NO2 onto a Si(100)-2 × 1 surface is studied using ambient-pressure X-ray photoelectron spectroscopy (AP-XPS) and density functional theory (DFT) calculations.

Adiabatic Electron Affinities of Oligophenyls: Anion Photoelectron Spectroscopy and Density Functional Theory Study

2006 ◽  
Vol 35 (8) ◽  
pp. 888-889 ◽  
Author(s):  
Tsuneyuki Nakamura ◽  
Naoto Ando ◽  
Yukino Matsumoto ◽  
Shunsuke Furuse ◽  
Masaaki Mitsui ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Photoelectron Spectroscopy ◽  
Density Functional ◽  
Electron Affinities ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Anion Photoelectron Spectroscopy

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.

Photoelectron spectroscopy and density functional theory studies on the uridine homodimer radical anions

2012 ◽  
Vol 137 (20) ◽  
pp. 205101 ◽  
Author(s):  
Yeon Jae Ko ◽  
Piotr Storoniak ◽  
Haopeng Wang ◽  
Kit H. Bowen ◽  
Janusz Rak
Keyword(s):  
Density Functional Theory ◽  
Photoelectron Spectroscopy ◽  
Density Functional ◽  
Radical Anions ◽  
Functional Theory
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