CAS OpenIR  > 多相复杂系统国家重点实验室
Geometries and Electronic States of Divacancy Defect in Finite-Size Hexagonal Graphene Flakes
Liu, Lili1; Chen, Shimou2
2017
Source PublicationJOURNAL OF CHEMISTRY
ISSN2090-9063
AbstractThe 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.
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
DOI10.1155/2017/8491264
Indexed BySCI
Language英语
WOS KeywordCOMPLEX MATERIALS ; CARBON NANOTUBES ; SIMULATIONS ; BIOMOLECULES ; MIGRATION
WOS Research AreaChemistry
WOS SubjectChemistry, Multidisciplinary
Funding OrganizationNational Natural Science Foundation of China(21276257 ; "Strategic Priority Research Program" of the Chinese Academy of Sciences(XDA09010103) ; National Key Projects for Fundamental Research and Development of China(2016YFB0100100) ; Research Foundation for Youth Scholars of Beijing Technology and Business University(QNJJ2014-14) ; 91534109 ; 21503006)
WOS IDWOS:000394945900001
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/21956
Collection多相复杂系统国家重点实验室
Affiliation1.Beijing Technol & Business Univ, Sch Sci, Dept Chem, Beijing 100048, Peoples R China
2.Chinese Acad Sci, Inst Proc Engn, Key Lab Green Proc & Engn, Beijing 100190, Peoples R China
Recommended Citation
GB/T 7714
Liu, Lili,Chen, Shimou. Geometries and Electronic States of Divacancy Defect in Finite-Size Hexagonal Graphene Flakes[J]. JOURNAL OF CHEMISTRY,2017.
APA Liu, Lili,&Chen, Shimou.(2017).Geometries and Electronic States of Divacancy Defect in Finite-Size Hexagonal Graphene Flakes.JOURNAL OF CHEMISTRY.
MLA Liu, Lili,et al."Geometries and Electronic States of Divacancy Defect in Finite-Size Hexagonal Graphene Flakes".JOURNAL OF CHEMISTRY (2017).
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Liu, Lili]'s Articles
[Chen, Shimou]'s Articles
Baidu academic
Similar articles in Baidu academic
[Liu, Lili]'s Articles
[Chen, Shimou]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Liu, Lili]'s Articles
[Chen, Shimou]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.