Geometries and Electronic States of Divacancy Defect in Finite-Size Hexagonal Graphene Flakes

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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Main Authors: Lili Liu, Shimou Chen
Format: Article
Language:English
Published: Hindawi Limited 2017-01-01
Series:Journal of Chemistry
Online Access:http://dx.doi.org/10.1155/2017/8491264
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spelling doaj-8774f8e812d1475a99173347da081a4d2020-11-24T23:07:08ZengHindawi LimitedJournal 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
collection DOAJ
language English
format Article
sources DOAJ
author Lili Liu
Shimou Chen
spellingShingle Lili Liu
Shimou Chen
Geometries and Electronic States of Divacancy Defect in Finite-Size Hexagonal Graphene Flakes
Journal of Chemistry
author_facet Lili Liu
Shimou Chen
author_sort Lili Liu
title 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_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_sort geometries and electronic states of divacancy defect in finite-size hexagonal graphene flakes
publisher Hindawi Limited
series Journal of Chemistry
issn 2090-9063
2090-9071
publishDate 2017-01-01
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.
url http://dx.doi.org/10.1155/2017/8491264
work_keys_str_mv AT lililiu geometriesandelectronicstatesofdivacancydefectinfinitesizehexagonalgrapheneflakes
AT shimouchen geometriesandelectronicstatesofdivacancydefectinfinitesizehexagonalgrapheneflakes
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