Designing All-Graphene Nanojunctions by Covalent Functionalization

被引：35

作者：

Cocchi, Caterina ^{[1
,2
]}

Ruini, Alice ^{[1
,2
]}

Prezzi, Deborah ^{[1
]}

Cadas, Marilia J. ^{[3
]}

Molinari, Elisa ^{[1
,2
]}

机构：

[1] CNR Ist Nanosci, Ctr S3, I-41125 Modena, Italy

[2] Univ Modena & Reggio Emilia, Dipartimento Fis, I-41125 Modena, Italy

[3] Univ Sao Paulo, Inst Fis, BR-05508900 Sao Paulo, Brazil

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2011年 / 115卷 / 07期

基金：

巴西圣保罗研究基金会;

关键词：

CARBON NANOTUBES; ELECTRONIC-STRUCTURE; EPITAXIAL GRAPHENE; LAYER GRAPHENE; NANORIBBONS; STABILITY; POLYMERS; MOLECULE; SURFACE; MODEL;

D O I：

10.1021/jp109909s

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070305 [高分子化学与物理];

摘要：

We investigated theoretically the effect of covalent edge functionalization, with organic functional groups, on the electronic properties of graphene nanostructures and nanojunctions. Our analysis shows that functionalization can be designed to tune electron affinities and ionization potentials of graphene flakes, and to control the energy alignment of frontier orbitals in nanometer-wide graphene junctions. The stability of the proposed mechanism is discussed with respect to the functional groups, their number as well as the width of graphene nanostructures. The results of our work indicate that different level alignments can be obtained and engineered in order to realize stable all-graphene nanodevices.

引用

页码：2969 / 2973

页数：5

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