Structural, chemical, and dynamical trends in graphene grain boundaries

被引：186

作者：

Malola, Sami ^{[1
]}

Hakkinen, Hannu ^{[1
,2
]}

Koskinen, Pekka ^{[1
]}

机构：

[1] Univ Jyvaskyla, Dept Phys, NanoSci Ctr, Jyvaskyla 40014, Finland

[2] Univ Jyvaskyla, Dept Chem, NanoSci Ctr, Jyvaskyla 40014, Finland

来源：

PHYSICAL REVIEW B | 2010年 / 81卷 / 16期

基金：

芬兰科学院;

关键词：

NANOTUBE INTRAMOLECULAR JUNCTIONS; CARBON NANOTUBE; GRAPHITE; DEFECTS; SOOT; STM;

D O I：

10.1103/PhysRevB.81.165447

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Grain boundaries are topological defects that often have a disordered character. Disorder implies that understanding general trends is more important than accurate investigations of individual grain boundaries. Here we present trends in the grain boundaries of graphene. We use density-functional tight-binding method to calculate trends in energy, atomic structure (polygon composition), chemical reactivity (dangling bond density), corrugation heights (inflection angles), and dynamical properties (vibrations), as a function of lattice orientation mismatch. The observed trends and their mutual interrelations are plausibly explained by structure, and supported by past experiments.

引用

页数：6

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