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

The rich and unique properties of the stage- 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, inte...

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Bibliographic Details
Published in:RSC advances 2020-06, Vol.10 (40), p.23573-23581
Main Authors: Li, Wei-Bang, Lin, Shih-Yang, Tran, Ngoc Thanh Thuy, Lin, Ming-Fa, Lin, Kuang-I
Format: Article
Language:English
Subjects:
Alkali metal compounds
Atomic interactions
Charge density
Charge distribution
Chemistry
Conduction electrons
Energy bands
First principles
Graphite
Intercalation
Intercalation compounds
Interlayers
Lithium
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Summary:The rich and unique properties of the stage- 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- 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.
ISSN:2046-2069
2046-2069
DOI:10.1039/d0ra00639d