DFT Study on Adiabatic and Vertical Ionization Potentials of Graphene Sheets
Adiabatic and vertical ionization potentials (IPs) of finite-size graphene sheets as a function of size were determined by using density functional theory. In the case of graphene a very moderate gap between vertical and adiabatic IPs was observed, whereas for coronene molecule as a model compound t...
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| Format: | Article |
| Language: | English |
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Wiley
2015-01-01
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| Series: | Advances in Materials Science and Engineering |
| Online Access: | http://dx.doi.org/10.1155/2015/262513 |
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| _version_ | 1832566550299672576 |
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| author | Igor K. Petrushenko |
| author_facet | Igor K. Petrushenko |
| author_sort | Igor K. Petrushenko |
| collection | DOAJ |
| description | Adiabatic and vertical ionization potentials (IPs) of finite-size graphene sheets as a function of size were determined by using density functional theory. In the case of graphene a very moderate gap between vertical and adiabatic IPs was observed, whereas for coronene molecule as a model compound these values differ considerably. The ionization process induces large changes in the structure of the studied sheets of graphene; “horizontal” and “vertical” bond lengths have different patterns of alternation. It was also established that the HOMO electron density distribution in the neutral graphene sheet affects its size upon ionization. The evolution of IPs of graphene sheets towards their work functions was discussed. |
| format | Article |
| id | doaj-art-82c2e73a2ef9407e9abfb77781d67f76 |
| institution | Kabale University |
| issn | 1687-8434 1687-8442 |
| language | English |
| publishDate | 2015-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Advances in Materials Science and Engineering |
| spelling | doaj-art-82c2e73a2ef9407e9abfb77781d67f762025-02-03T01:03:45ZengWileyAdvances in Materials Science and Engineering1687-84341687-84422015-01-01201510.1155/2015/262513262513DFT Study on Adiabatic and Vertical Ionization Potentials of Graphene SheetsIgor K. Petrushenko0Physical and Technical Institute, Irkutsk State Technical University, 83 Lermontov Street, Irkutsk 664074, RussiaAdiabatic and vertical ionization potentials (IPs) of finite-size graphene sheets as a function of size were determined by using density functional theory. In the case of graphene a very moderate gap between vertical and adiabatic IPs was observed, whereas for coronene molecule as a model compound these values differ considerably. The ionization process induces large changes in the structure of the studied sheets of graphene; “horizontal” and “vertical” bond lengths have different patterns of alternation. It was also established that the HOMO electron density distribution in the neutral graphene sheet affects its size upon ionization. The evolution of IPs of graphene sheets towards their work functions was discussed.http://dx.doi.org/10.1155/2015/262513 |
| spellingShingle | Igor K. Petrushenko DFT Study on Adiabatic and Vertical Ionization Potentials of Graphene Sheets Advances in Materials Science and Engineering |
| title | DFT Study on Adiabatic and Vertical Ionization Potentials of Graphene Sheets |
| title_full | DFT Study on Adiabatic and Vertical Ionization Potentials of Graphene Sheets |
| title_fullStr | DFT Study on Adiabatic and Vertical Ionization Potentials of Graphene Sheets |
| title_full_unstemmed | DFT Study on Adiabatic and Vertical Ionization Potentials of Graphene Sheets |
| title_short | DFT Study on Adiabatic and Vertical Ionization Potentials of Graphene Sheets |
| title_sort | dft study on adiabatic and vertical ionization potentials of graphene sheets |
| url | http://dx.doi.org/10.1155/2015/262513 |
| work_keys_str_mv | AT igorkpetrushenko dftstudyonadiabaticandverticalionizationpotentialsofgraphenesheets |