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
发表期刊JOURNAL OF CHEMISTRY
ISSN2090-9063
摘要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.
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
DOI10.1155/2017/8491264
收录类别SCI
语种英语
关键词[WOS]COMPLEX MATERIALS ; CARBON NANOTUBES ; SIMULATIONS ; BIOMOLECULES ; MIGRATION
WOS研究方向Chemistry
WOS类目Chemistry, Multidisciplinary
项目资助者National 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记录号WOS:000394945900001
引用统计
被引频次:1[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.ipe.ac.cn/handle/122111/21956
专题多相复杂系统国家重点实验室
作者单位1.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
推荐引用方式
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).
条目包含的文件
条目无相关文件。
个性服务
推荐该条目
保存到收藏夹
查看访问统计
导出为Endnote文件
谷歌学术
谷歌学术中相似的文章
[Liu, Lili]的文章
[Chen, Shimou]的文章
百度学术
百度学术中相似的文章
[Liu, Lili]的文章
[Chen, Shimou]的文章
必应学术
必应学术中相似的文章
[Liu, Lili]的文章
[Chen, Shimou]的文章
相关权益政策
暂无数据
收藏/分享
所有评论 (0)
暂无评论
 

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。