Essential geometric and electronic properties in stage-n graphite alkali-metal-intercalation compounds
In: RSC Advances, Jg. 10 (2020), S. 23573-23581
Online
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Zugriff:
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.
Titel: |
Essential geometric and electronic properties in stage-n graphite alkali-metal-intercalation compounds
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Autor/in / Beteiligte Person: | Lin, Kuang I. ; Wei Bang Li ; Lin, Ming-Fa ; Ngoc Thanh Thuy Tran ; Lin, Shih-Yang |
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Zeitschrift: | RSC Advances, Jg. 10 (2020), S. 23573-23581 |
Veröffentlichung: | Royal Society of Chemistry (RSC), 2020 |
Medientyp: | unknown |
ISSN: | 2046-2069 (print) |
DOI: | 10.1039/d0ra00639d |
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