2010
DOI: 10.1103/physrevb.81.165447
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Abstract: 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), a… Show more

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Cited by 196 publications
(199 citation statements)
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“…In those tilt GBs, both grain misorientation θ (tilt angle) and GB rotation ψ change concurrently as tilt angles vary. Several groups have investigated the properties of tilt GBs (Grantab et al, 2010;Huang et al, 2011;Malola et al, 2010;Rasool et al, 2011;Yazyev andLouie, 2010a, 2010b;. Here we focus on the dependence of mechanical properties of general asymmetrical GBs on one variable (either θ or ψ) at a time.…”
Section: Methodsmentioning
confidence: 99%
See 1 more Smart Citation
“…In those tilt GBs, both grain misorientation θ (tilt angle) and GB rotation ψ change concurrently as tilt angles vary. Several groups have investigated the properties of tilt GBs (Grantab et al, 2010;Huang et al, 2011;Malola et al, 2010;Rasool et al, 2011;Yazyev andLouie, 2010a, 2010b;. Here we focus on the dependence of mechanical properties of general asymmetrical GBs on one variable (either θ or ψ) at a time.…”
Section: Methodsmentioning
confidence: 99%
“…Driven by the need for large-area graphene in engineering practice, polycrystalline graphene are broadly synthesized Li et al, 2009;Reina et al, 2009;Yu et al, 2011;Zhao et al, 2010). The presence of GBs in such polycrystalline graphene naturally brings in the question how GBs in polycrystalline graphene influences their performance Cockayne et al 2011;Grantab et al 2010;Huang et al 2011;Malola et al, 2010;Rasool et al, 2011;Wang et al, 2011;Yazyev and Louie, 2010a, 2010b,Zhang et al, 2012. It is a typical structure-property relationship which has been investigated for centuries in different materials.…”
Section: Introductionmentioning
confidence: 99%
“…In contrast, the HR-TEM images by An et al show the presence of undercoordinated atoms ('twinlike' structures) in the GB regions 20 , likely to be stabilized by adsorbates found in almost all of the boundary areas. Models of GBs containing undercoordinated carbon atoms, either with dangling bonds or forming complexes with extrinsic adsorbates, have been investigated theoretically 41,42 . Besides GBs involving interatomic bonds across the interface region, Polycrystalline materials are composed of single-crystalline domains with different lattice orientations.…”
Section: Structure Of Polycrystalline Graphenementioning
confidence: 99%
“…Recently, much effort has been devoted to investigating the structural properties and atomic formation of such extended defects. [4][5][6] In fact, grain boundaries are especially interesting because they can strongly modify the electronic properties of graphene and carbon-based structures. This is because they present localized states at the Fermi level, which influence their transport and magnetic properties.…”
Section: Introductionmentioning
confidence: 99%