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Geometries and Electronic States of Divacancy Defect in Finite-Size Hexagonal Graphene Flakes
Joint Authors
Source
Issue
Vol. 2017, Issue 2017 (31 Dec. 2017), pp.1-7, 7 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2017-01-29
Country of Publication
Egypt
No. of Pages
7
Main Subjects
Abstract EN
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.
American Psychological Association (APA)
Liu, Lili& Chen, Shimou. 2017. Geometries and Electronic States of Divacancy Defect in Finite-Size Hexagonal Graphene Flakes. Journal of Chemistry،Vol. 2017, no. 2017, pp.1-7.
https://search.emarefa.net/detail/BIM-1172435
Modern Language Association (MLA)
Liu, Lili& Chen, Shimou. Geometries and Electronic States of Divacancy Defect in Finite-Size Hexagonal Graphene Flakes. Journal of Chemistry No. 2017 (2017), pp.1-7.
https://search.emarefa.net/detail/BIM-1172435
American Medical Association (AMA)
Liu, Lili& Chen, Shimou. Geometries and Electronic States of Divacancy Defect in Finite-Size Hexagonal Graphene Flakes. Journal of Chemistry. 2017. Vol. 2017, no. 2017, pp.1-7.
https://search.emarefa.net/detail/BIM-1172435
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1172435