Enhancement of the Stability of Fluorine Atoms on Defective Graphene and at Graphene/Fluorographene Interface

被引：37

作者：

Ao, Zhimin ^{[1
]}

Jiang, Quanguo ^{[2
]}

Li, Shuang ^{[3
]}

Liu, Hao ^{[1
]}

Peeters, Francois M. ^{[4
]}

Li, Sean ^{[5
]}

Wang, Guoxiu ^{[1
]}

机构：

[1] Univ Technol Sydney, Sch Math & Phys Sci, Ctr Clean Energy Technol, Sydney, NSW, Australia

[2] Hohai Univ, Coll Mech & Mat, Nanjing 210098, Jiangsu, Peoples R China

[3] Nanjing Univ Sci & Technol, Nano Struct Mat Ctr, Nanjing 210094, Jiangsu, Peoples R China

[4] Univ Antwerp, Dept Phys, B-2020 Antwerp, Belgium

[5] Univ New S Wales, Sch Mat Sci & Engn, Sydney, NSW 2052, Australia

来源：

ACS APPLIED MATERIALS & INTERFACES | 2015年 / 7卷 / 35期

关键词：

graphene; density functional theory; thermal stability; fluorination; diffusion; MAGNETIC-PROPERTIES; FLUOROGRAPHENE; FIELD; LAYER; 1ST-PRINCIPLES; NANORIBBONS; SINGLE;

D O I：

10.1021/acsami.5b04319

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

Fluorinated graphene is one of the most important derivatives of graphene and has been found to have great potential in optoelectronic and photonic nanodevices. However, the stability of F atoms on fluorinated graphene under different conditions, which is essential to maintain the desired properties of fluorinated graphene, is still unclear. In this work, we investigate the diffusion of F atoms on pristine graphene, graphene with defects, and at graphene/fluorographene interfaces by using density functional theory calculations. We find that an isolated F atom diffuses easily on graphene, but those F atoms can be localized by inducing vacancies or absorbates in graphene and by creating graphene/fluorographene interfaces, which would strengthen the binding energy of F atoms on graphene and increase the diffusion energy barrier of F atoms remarkably.

引用

页码：19659 / 19665

页数：7

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