A new route towards uniformly functionalized single-layer graphene

被引：22

作者：

Boukhvalov, D. W. ^{[1
,2
]}

Katsnelson, M. I. ^{[1
]}

机构：

[1] Radboud Univ Nijmegen, Inst Mol & Mat, NL-6525 AJ Nijmegen, Netherlands

[2] Natl Inst Mat Sci, Computat Mat Sci Ctr, Tsukuba, Ibaraki 3050047, Japan

来源：

JOURNAL OF PHYSICS D-APPLIED PHYSICS | 2010年 / 43卷 / 17期

关键词：

CARBON NANOTUBES; GRAPHITE; HYDROGENATION; REDUCTION; MOLECULES;

D O I：

10.1088/0022-3727/43/17/175302

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

It is shown, by DFT calculations, that the uniform functionalization of the upper layer of graphite by hydrogen or fluorine does not change essentially its bonding energy with the underlying layers, whereas the functionalization by phenyl groups decreases the bonding energy by a factor of approximately ten. This means that the functionalized monolayer in the latter case can be easily separated by mild sonication. According to our computational results, such layers can be cleaned up to pure graphene, as well as functionalized further up to 25% coverage, without much difficulty. The energy gap within the interval from 0.5 to 3 eV can be obtained by such one-side funtionalization using different chemical species.

引用

页数：5

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