2014
DOI: 10.1103/physrevb.90.155448
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Li intercalation in graphite: A van der Waals density-functional study

Abstract: Modeling layered intercalation compounds from first principles poses a problem, as many of their properties are determined by a subtle balance between van der Waals interactions and chemical or Madelung terms, and a good description of van der Waals interactions is often lacking. Using van der Waals density functionals we study the structures, phonons and energetics of the archetype layered intercalation compound Li-graphite. Intercalation of Li in graphite leads to stable systems with calculated intercalation… Show more

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Cited by 71 publications
(95 citation statements)
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References 79 publications
(235 reference statements)
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“…The stacked TMD monolayers are weakly coupled through a Van der Waals force that is modeled using the VdW functional optB88 functional 16,17 . The opt88 functional has been proved to be reliable for binding energies and geometries of Van der Waals structures such as graphite and h-BN contacted with metals 18,19 . In all our calculations, a cut off energy of 400 eV is used.…”
Section: Methodsmentioning
confidence: 99%
“…The stacked TMD monolayers are weakly coupled through a Van der Waals force that is modeled using the VdW functional optB88 functional 16,17 . The opt88 functional has been proved to be reliable for binding energies and geometries of Van der Waals structures such as graphite and h-BN contacted with metals 18,19 . In all our calculations, a cut off energy of 400 eV is used.…”
Section: Methodsmentioning
confidence: 99%
“…Of these reported compounds, only Li 2 C 2 [33,41,[49][50][51][52][53][54][55] and some graphite intercalation compounds (LiC 6 and LiC 12 , etc.) [47,53,[56][57][58][59][60] have been investigated experimentally in their crystal structures.…”
Section: Introductionmentioning
confidence: 99%
“…It is also known as ad ilute stage if s > IV. [79,81,82] Stage formation can be easily observed in ac harge/discharge profile in the form of ap lateau by constantc urrent measurements for ag raphite anode.T he plateausi ndicatet he coexistence of two phases. The formation of stages II, IIL (a transition stage between stage II and stage III), III, and IV were identified from experimental electrochemical curves [80,81] and were confirmed by X-ray diffraction and Ramans pectroscopy.…”
mentioning
confidence: 99%