The Structure of Lithium Intercalated Graphite Using an Effective Atomic Charge of Lithium

Mee Kyung Song, Seung Do Hong, Kyoung Tai No

Research output: Contribution to journalArticle

26 Citations (Scopus)

Abstract

Using the experimental graphene layer spacing of the stage 1 model as a constraint, the effective atomic charge of lithium, δLi, in lithium-intercalated graphite (LIG) was determined. In order to confirm that lithium in LIG exists in a partially ionic state, quantum mechanical calculations were also carried out for several lithium-carbon systems. Using a fixed δLi, the graphene layer spacing and structures for hexagonal graphite, stage 3, stage 2, and stage 1 models, were obtained. The more lithium is intercalated into the graphite, the wider the layer spacing becomes. The distortion of structures due to lithium intercalation was not observed until the stage 1 model was formed. In stage 1 and stage 2 models, the graphene layers shifted from ABAB to AAAA stacking as lithium was intercalated to the hexagonal graphite. However, the stage 3 model showed a shift of layers from ABABAB to AB′AAB″A stacking, where B′ and B″ represent the graphene layers which have shifted slightly from B. Only the graphene layers that have the intercalated lithium layers between them shifted to AA stacking.

Original languageEnglish
JournalJournal of the Electrochemical Society
Volume148
Issue number10
DOIs
Publication statusPublished - 2001 Oct 1

Fingerprint

Graphite
Lithium
graphite
lithium
Graphene
graphene
spacing
Intercalation
intercalation
Carbon
carbon
shift

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Renewable Energy, Sustainability and the Environment
  • Condensed Matter Physics
  • Surfaces, Coatings and Films
  • Materials Chemistry
  • Electrochemistry

Cite this

@article{c592d1a66bd140f290fc00be25dd40b2,
title = "The Structure of Lithium Intercalated Graphite Using an Effective Atomic Charge of Lithium",
abstract = "Using the experimental graphene layer spacing of the stage 1 model as a constraint, the effective atomic charge of lithium, δLi, in lithium-intercalated graphite (LIG) was determined. In order to confirm that lithium in LIG exists in a partially ionic state, quantum mechanical calculations were also carried out for several lithium-carbon systems. Using a fixed δLi, the graphene layer spacing and structures for hexagonal graphite, stage 3, stage 2, and stage 1 models, were obtained. The more lithium is intercalated into the graphite, the wider the layer spacing becomes. The distortion of structures due to lithium intercalation was not observed until the stage 1 model was formed. In stage 1 and stage 2 models, the graphene layers shifted from ABAB to AAAA stacking as lithium was intercalated to the hexagonal graphite. However, the stage 3 model showed a shift of layers from ABABAB to AB′AAB″A stacking, where B′ and B″ represent the graphene layers which have shifted slightly from B. Only the graphene layers that have the intercalated lithium layers between them shifted to AA stacking.",
author = "Song, {Mee Kyung} and Hong, {Seung Do} and No, {Kyoung Tai}",
year = "2001",
month = "10",
day = "1",
doi = "10.1149/1.1402118",
language = "English",
volume = "148",
journal = "Journal of the Electrochemical Society",
issn = "0013-4651",
publisher = "Electrochemical Society, Inc.",
number = "10",

}

The Structure of Lithium Intercalated Graphite Using an Effective Atomic Charge of Lithium. / Song, Mee Kyung; Hong, Seung Do; No, Kyoung Tai.

In: Journal of the Electrochemical Society, Vol. 148, No. 10, 01.10.2001.

Research output: Contribution to journalArticle

TY - JOUR

T1 - The Structure of Lithium Intercalated Graphite Using an Effective Atomic Charge of Lithium

AU - Song, Mee Kyung

AU - Hong, Seung Do

AU - No, Kyoung Tai

PY - 2001/10/1

Y1 - 2001/10/1

N2 - Using the experimental graphene layer spacing of the stage 1 model as a constraint, the effective atomic charge of lithium, δLi, in lithium-intercalated graphite (LIG) was determined. In order to confirm that lithium in LIG exists in a partially ionic state, quantum mechanical calculations were also carried out for several lithium-carbon systems. Using a fixed δLi, the graphene layer spacing and structures for hexagonal graphite, stage 3, stage 2, and stage 1 models, were obtained. The more lithium is intercalated into the graphite, the wider the layer spacing becomes. The distortion of structures due to lithium intercalation was not observed until the stage 1 model was formed. In stage 1 and stage 2 models, the graphene layers shifted from ABAB to AAAA stacking as lithium was intercalated to the hexagonal graphite. However, the stage 3 model showed a shift of layers from ABABAB to AB′AAB″A stacking, where B′ and B″ represent the graphene layers which have shifted slightly from B. Only the graphene layers that have the intercalated lithium layers between them shifted to AA stacking.

AB - Using the experimental graphene layer spacing of the stage 1 model as a constraint, the effective atomic charge of lithium, δLi, in lithium-intercalated graphite (LIG) was determined. In order to confirm that lithium in LIG exists in a partially ionic state, quantum mechanical calculations were also carried out for several lithium-carbon systems. Using a fixed δLi, the graphene layer spacing and structures for hexagonal graphite, stage 3, stage 2, and stage 1 models, were obtained. The more lithium is intercalated into the graphite, the wider the layer spacing becomes. The distortion of structures due to lithium intercalation was not observed until the stage 1 model was formed. In stage 1 and stage 2 models, the graphene layers shifted from ABAB to AAAA stacking as lithium was intercalated to the hexagonal graphite. However, the stage 3 model showed a shift of layers from ABABAB to AB′AAB″A stacking, where B′ and B″ represent the graphene layers which have shifted slightly from B. Only the graphene layers that have the intercalated lithium layers between them shifted to AA stacking.

UR - http://www.scopus.com/inward/record.url?scp=0001133167&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0001133167&partnerID=8YFLogxK

U2 - 10.1149/1.1402118

DO - 10.1149/1.1402118

M3 - Article

VL - 148

JO - Journal of the Electrochemical Society

JF - Journal of the Electrochemical Society

SN - 0013-4651

IS - 10

ER -