TY - JOUR
T1 - Essential geometric and electronic properties in stage-
T2 - n graphite alkali-metal-intercalation compounds
AU - Li, Wei Bang
AU - Lin, Shih Yang
AU - Tran, Ngoc Thanh Thuy
AU - Lin, Ming Fa
AU - Lin, Kuang I.
N1 - Funding Information:
This work is supported by the Hi-GEM Research Center and the Taiwan Ministry of Science and Technology under grant numbers MOST 108-2212-M-006-022-MY3 and MOST 108-3017-F-006-003.
Publisher Copyright:
© The Royal Society of Chemistry.
PY - 2020/6/30
Y1 - 2020/6/30
N2 - 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.
AB - 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.
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U2 - 10.1039/d0ra00639d
DO - 10.1039/d0ra00639d
M3 - Article
AN - SCOPUS:85088133414
SN - 2046-2069
VL - 10
SP - 23573
EP - 23581
JO - RSC Advances
JF - RSC Advances
IS - 40
ER -