Geometries and Electronic States of Divacancy Defect in Finite-Size Hexagonal Graphene Flakes
The geometries and electronic properties of divacancies with two kinds of structures were investigated by the first-principles (U) B3LYP/STO-3G and self-consistent-charge density-functional tight-binding (SCC-DFTB) method. Different from the reported understanding of these properties of divacancy in...
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Wiley
2017-01-01
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| Series: | Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2017/8491264 |
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| author | Lili Liu Shimou Chen |
| author_facet | Lili Liu Shimou Chen |
| author_sort | Lili Liu |
| collection | DOAJ |
| description | The geometries and electronic properties of divacancies with two kinds of structures were investigated by the first-principles (U) B3LYP/STO-3G and self-consistent-charge density-functional tight-binding (SCC-DFTB) method. Different from the reported understanding of these properties of divacancy in graphene and carbon nanotubes, it was found that the ground state of the divacancy with 585 configurations is closed shell singlet state and much more stable than the 555777 configurations in the smaller graphene flakes, which is preferred to triplet state. But when the sizes of the graphene become larger, the 555777 defects will be more stable. In addition, the spin density properties of the both configurations are studied in this paper. |
| format | Article |
| id | doaj-art-8774f8e812d1475a99173347da081a4d |
| institution | Kabale University |
| issn | 2090-9063 2090-9071 |
| language | English |
| publishDate | 2017-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Journal of Chemistry |
| spelling | doaj-art-8774f8e812d1475a99173347da081a4d2025-02-03T05:54:12ZengWileyJournal of Chemistry2090-90632090-90712017-01-01201710.1155/2017/84912648491264Geometries and Electronic States of Divacancy Defect in Finite-Size Hexagonal Graphene FlakesLili Liu0Shimou Chen1Department of Chemistry, School of Science, Beijing Technology and Business University, Beijing 100048, ChinaKey Laboratory of Green Process and Engineering, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100190, ChinaThe geometries and electronic properties of divacancies with two kinds of structures were investigated by the first-principles (U) B3LYP/STO-3G and self-consistent-charge density-functional tight-binding (SCC-DFTB) method. Different from the reported understanding of these properties of divacancy in graphene and carbon nanotubes, it was found that the ground state of the divacancy with 585 configurations is closed shell singlet state and much more stable than the 555777 configurations in the smaller graphene flakes, which is preferred to triplet state. But when the sizes of the graphene become larger, the 555777 defects will be more stable. In addition, the spin density properties of the both configurations are studied in this paper.http://dx.doi.org/10.1155/2017/8491264 |
| spellingShingle | Lili Liu Shimou Chen Geometries and Electronic States of Divacancy Defect in Finite-Size Hexagonal Graphene Flakes Journal of Chemistry |
| title | Geometries and Electronic States of Divacancy Defect in Finite-Size Hexagonal Graphene Flakes |
| title_full | Geometries and Electronic States of Divacancy Defect in Finite-Size Hexagonal Graphene Flakes |
| title_fullStr | Geometries and Electronic States of Divacancy Defect in Finite-Size Hexagonal Graphene Flakes |
| title_full_unstemmed | Geometries and Electronic States of Divacancy Defect in Finite-Size Hexagonal Graphene Flakes |
| title_short | Geometries and Electronic States of Divacancy Defect in Finite-Size Hexagonal Graphene Flakes |
| title_sort | geometries and electronic states of divacancy defect in finite size hexagonal graphene flakes |
| url | http://dx.doi.org/10.1155/2017/8491264 |
| work_keys_str_mv | AT lililiu geometriesandelectronicstatesofdivacancydefectinfinitesizehexagonalgrapheneflakes AT shimouchen geometriesandelectronicstatesofdivacancydefectinfinitesizehexagonalgrapheneflakes |