Interaction of lithium with graphene: An<i>ab initio</i>study

Khantha, M.; Cordero, Nicolás A.; Molina, L. M.; Alonso, J. A.; Girifalco, L. A.

doi:10.1103/physrevb.70.125422

Cited by 181 publications

(155 citation statements)

References 48 publications

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“…Li on graphene has also been studied by several previous authors [11][12][13][14], and here we extend this study to newer configurations, and we give more detailed structural and electronic results. In our computations, we consider Li on the on-top site.…”

Section: Introductionmentioning

confidence: 53%

Ab initio studies of staggered Li adatoms on graphene

Mapasha

Chetty

2010

Computational Materials Science

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a b s t r a c tWe study Li on graphene using the Vienna ab initio Simulation Package employing the projector-augmented wave method within the generalized gradient approximation for the exchange-correlation potential. We give detailed structural and electronic results for various configurations involving Li on the (1 Â 1), (2 Â 1) and (2 Â 2) two-dimensional unit cells, and we consider the isolated Li dimer on graphene. We consider more detailed configurations than have been studied before, and our results compare favourably with previously calculated results where such results exist. For 100% coverage, we have new results for Li on the on-top site, which suggests a staggered configuration for the lowest energy structure for which the Li adatoms are alternately pushed into and pulled out of the graphene layer. For 50% coverage, Li favours the hollow site. We have discovered that a careful relaxation of the system also shows a staggered configuration, a result that has not been investigated before.

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Section: Introductionmentioning

confidence: 53%

Ab initio studies of staggered Li adatoms on graphene

Mapasha

Chetty

2010

Computational Materials Science

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“…[46] More recently, Ataca et al calculated the binding energy for Li on (4x4) graphene to be 1.93 eV with LSDA. [34] For this system, we obtain a binding energy of 1.55 eV (LSDA) and 1.04 eV (PBE) in good agreement with the values reported by Valencia et al [45], Khantha at al., [48] and Chan et al [46] The interaction of Li with C 60 is stronger than with Due to the quasi-one-dimensional nature of the nanoribbons, there are several possible distinctive configurations for Li on the hollow sites. These different possibilities are schematized in Figures 1-b for armchair and 1-c for zigzag nanoribbons and denoted hex − i with 1 ≤ i ≤ 6 for armchairs and 1 ≤ i ≤ 4 for zigzags.…”

Section: Graphene Fullerenes and Armchair Nanoribbonsmentioning

confidence: 99%

Lithium adsorption on zigzag graphene nanoribbons

Uthaisar

Barone

Peralta

2009

Journal of Applied Physics

125

100

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We have studied the adsorption of Li atoms at the hollow sites of graphene nanoribbons (zigzag and armchair), graphene, and fullerenes by means of density functional theory calculations including local and semilocal functionals. The binding energy of a Li atom on armchair nanoribbons (of about 1.70 eV for LSDA and 1.20 eV for PBE) is comparable to the corresponding value in graphene (1.55 and 1.04 eV for LSDA and PBE, respectively). Notably, the interaction between Li and zigzag nanoribbons is much stronger. The binding energy of Li at the edges of zigzag nanoribbons is about 50% stronger than in graphene for the functionals studied here. While the charge transfer between the Li adatom and the zigzag nanoribbon significantly affects the magnetic properties of the latter providing an additional interaction mechanism that is not present in two-dimensional graphene or armchair nanoribbons, we find that the morphology of the edges, rather than magnetism, is responsible for the enhanced Li-nanoribbon interaction.

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“…To the best of our knowledge, most of the theoretical works thus far assumed, in analogy with multilayer graphite intercalated compounds (GIC), that the Li atoms are uniformly distributed on the graphene surface [24,[27][28][29][30]. However, due to the inactive delocalized π orbitals of graphene, the diffusion barrier of Li atoms on its surface is small.…”

Section: Introductionmentioning

confidence: 99%

Tailoring Li adsorption on graphene

et al. 2014

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The technological potential of functionalized graphene has recently stimulated considerable interest in the study of the adsorption of metal atoms on graphene. However, a complete understanding of the optimal adsorption pattern of metal atoms on a graphene substrate has not been easy because of atomic relaxations at the interface and the interaction between metal atoms. We present a partial particle swarm optimization technique that allows us to efficiently search for the equilibrium geometries of metal atoms adsorbed on a substrate as a function of adatom concentration. Using Li deposition on graphene as an example we show that, contrary to previous works, Li atoms prefer to cluster, forming four-atom islands, irrespective of their concentration. We further show that an external electric field applied vertically to the graphene surface or doping with boron can prevent this clustering, leading to the homogeneous growth of Li.

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Interaction of lithium with graphene: Anab initiostudy

Cited by 181 publications

References 48 publications

Ab initio studies of staggered Li adatoms on graphene

Ab initio studies of staggered Li adatoms on graphene

Lithium adsorption on zigzag graphene nanoribbons

Tailoring Li adsorption on graphene

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