Essential geometric and electronic properties in stage-: n graphite alkali-metal-intercalation compounds

Wei Bang Li, Shih Yang Lin, Ngoc Thanh Thuy Tran, Ming Fa Lin, Kuang I. Lin

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)


The rich and unique properties of the stage-n graphite alkali-metal-intercalation compounds are fully investigated by first-principles calculations. According to the main features, the lithium and non-lithium (Na, K, Rb, Cs) systems are quite different from each other in stacking configurations, intercalant alkali-metal-atom concentrations, free conduction electron densities, atom-dominated and (carbon, alkali metal)-co-dominated energy bands, and interlayer charge density distributions. The close relations between the alkali-metal-doped metallic behaviors and the geometric symmetries are clarified through the interlayer atomic interactions. The stage-1 graphite alkali-metal-intercalation compounds possess the highest charge distribution for all stage-n types; moreover, those of the lithium systems are greater than those of the non-lithium systems. The lithium systems also have the largest blue shift of the Fermi level among all alkali metal systems.

Original languageEnglish
Pages (from-to)23573-23581
Number of pages9
JournalRSC Advances
Issue number40
Publication statusPublished - 2020 Jun 30

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)


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