Ionization energies of multicharged fullerenes: Application and validity of an electrostatic model

2001 ◽  
Vol 79 (2-3) ◽  
pp. 501-517 ◽  
Author(s):  
S Leach
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Work Function ◽  
Aromatic Hydrocarbons ◽  
Simple Relation ◽  
Electrostatic Model ◽  
Small Particles ◽  
Ionization Energies ◽  
Theoretical Approaches ◽  
Polycyclic Aromatic ◽  
Experimental Values

A simple relation between the successive ionization energies of polycyclic aromatic hydrocarbons obtained in 1961 by Smith from a calculation of the work required to remove electrons in small particles, is extended here to the fullerene species Cnz+, n = 50–70, z = 1–5, and in some cases up to z = 8. Tests of the validity of the effective values of the parameters of the model, the work function and molecular capacitance, are given. The predicted ionization appearance energies are in excellent agreement with experimental values. A comparison is made between our model and other theoretical approaches to the calculation of the ionization energies of fullerenes. PACS Nos.: 31.20W, 33.80E, 35.20V

Ionization energies for solvated polycyclic aromatic hydrocarbons

1999 ◽  
Vol 303 (5-6) ◽  
pp. 489-492 ◽  
Author(s):  
Makoto Harada ◽  
Yasuo Ohga ◽  
Iwao Watanabe ◽  
Hitoshi Watarai
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
Ionization Energies ◽  
Polycyclic Aromatic

scholarly journals Prediction of gas-particle partitioning of PAHs based on M5’ model trees

2011 ◽  
Vol 15 (1) ◽  
pp. 105-114 ◽  
Author(s):  
Jelena Radonic ◽  
Dubravko Culibrk ◽  
Mirjana Vojinovic-Miloradov ◽  
Branislav Kukic ◽  
Maja Turk-Sekulic
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
Ambient Air ◽  
Adsorption Model ◽  
M5 Model Tree ◽  
Polycyclic Aromatic ◽  
Tree Models ◽  
Experimental Values ◽  
Combustion Processes ◽  
M5 Model

During the thermal combustion processes of carbon-enriched organic compounds, emission of polycyclic aromatic hydrocarbons into ambient air occurs. Previous studies of atmospheric distribution of polycyclic aromatic hydrocarbons showed low correlation between the experimental values and Junge-Pankow theoretical adsorption model, suggesting that other approaches should be used to describe the partitioning phenomena. The paper evaluates the applicability of multivariate piece-wise-linear M5? model-tree models to the problem of gas-particle partitioning. Experimental values of particle-associated fraction, obtained for 129 ambient air samples collected at 24 background, urban and industrial sites, were compared to the prediction results obtained using M5? and the Junge-Pankow model. The M5? approach proposed and models learned are able to achieve good correlation (correlation coefficient >0.9) for some low-molecular-weight compounds, when the target is to predict the concentration of gas phase based on the particle-associated phase. When converted to particle-bound fraction values, the results, for selected compounds, are superior to those obtained by Junge-Pankow model by several orders of magnitude, in terms of the prediction error.

scholarly journals Prediction of gas-particle partitioning of polycyclic aromatic hydrocarbons based on M5' model trees

2012 ◽  
Vol 16 (2) ◽  
pp. 551-560 ◽  
Author(s):  
Jelena Radonic ◽  
Dubravko Culibrk ◽  
Mirjana Vojinovic-Miloradov ◽  
Branislav Kukic ◽  
Maja Turk-Sekulic
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
Ambient Air ◽  
Adsorption Model ◽  
M5 Model Tree ◽  
Polycyclic Aromatic ◽  
Tree Models ◽  
Experimental Values ◽  
Combustion Processes ◽  
M5 Model

During the thermal combustion processes of carbon-enriched organic compounds, emission of polycyclic aromatic hydrocarbons into ambient air occurs. Previous studies of atmospheric distribution of polycyclic aromatic hydrocarbons showed low correlation between the experimental values and Junge-Pankow theoretical adsorption model, suggesting that other approaches should be used to describe the partitioning phenomena. The paper evaluates the applicability of multivariate piece-wise-linear M5' model-tree models to the problem of gas-particle partitioning. Experimental values of particle-associated fraction, obtained for 129 ambient air samples collected at 24 background, urban, and industrial sites, were compared to the prediction results obtained using M5' and the Junge-Pankow model. The M5' approach proposed and models learned are able to achieve good correlation (correlation coefficient >0.9) for some low-molecular-weight compounds, when the target is to predict the concentration of gas phase based on the particle-associated phase. When converted to particle-bound fraction values, the results, for selected compounds, are superior to those obtained by Junge-Pankow model by several orders of magnitude, in terms of the prediction error. <br><br><font color="red"><b> This article has been retracted. Link to the retraction <u><a href="http://dx.doi.org/10.2298/TSCI121205224E">10.2298/TSCI121205224E</a><u></b></font>

scholarly journals Organics in Space: From Interstellar Dust to Comets

2000 ◽  
Vol 197 ◽  
pp. 331-342
Author(s):  
J. Mayo Greenberg ◽  
Guillermo M. Muñoz Caro
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
Interstellar Dust ◽  
Interstellar Space ◽  
Small Particles ◽  
Carbonaceous Particles ◽  
Large Molecules ◽  
Organic Components ◽  
Polycyclic Aromatic

A cyclic evolutionary picture is presented which follows the sources and nature of organics from interstellar space to comets. The three major organic components discussed are the grain mantles, the carbonaceous particles responsible for the 216 nm hump in the extinction, and the large molecules/small particles polycyclic aromatic hydrocarbons (PAHs). The variability in the oxygen and hydrogen abundances relative to carbon is followed.

Recent technological advancements in studying biodegradation of polycyclic aromatic hydrocarbons through theoretical approaches

2021 ◽  
pp. 435-453
Author(s):  
Kunal Dutta ◽  
Monalisha Karmakar ◽  
Priyanka Raul ◽  
Debarati Jana ◽  
Amiya Kumar Panda ◽  
...  
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
Theoretical Approaches ◽  
Polycyclic Aromatic

Single- and double-ionization potentials of polycyclic aromatic hydrocarbons and fullerenes by photon and electron impact

1994 ◽  
Vol 72 (11-12) ◽  
pp. 1060-1069 ◽  
Author(s):  
S. Tobita ◽  
S. Leach ◽  
H. W. Jochims ◽  
E. Rühl ◽  
E. Illenberger ◽  
...  
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Synchrotron Radiation ◽  
Electron Impact ◽  
Aromatic Hydrocarbons ◽  
Double Ionization ◽  
Ionization Potentials ◽  
Electrostatic Model ◽  
Yield Curves ◽  
Multiple Ionization ◽  
Polycyclic Aromatic

Single- and double-ionization appearance potentials of 21 polycyclic aromatic hydrocarbons (PAHs) were determined by measurement of photoion yield curves using a synchrotron radiation source. Analogous measurements were made by electron impact on three PAHs. The origin of differences, of up to 4 eV, between appearance potentials for double ionization by photon and electron impact is discussed. The ratio of the double- to single-ionization potentials of PAHs was found to be 2.65 ± 0.06 for photon impact, significantly lower than for electron-impact and charge-stripping measurements. An electrostatic model, which considers that PAHs ionize like fragments of graphite, is applied to the PAHs studied and to data on the fullerenes C60 and C70. The validity and limitations of the model are discussed and its analytical and predictive propensities concerning multiple-ionization potentials and processes are demonstrated.

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