2019/12/02 by Ngoc Thanh Thuy Tran, Li, Wei-bang, Tran, Ngoc Thanh Thuy +4
Engineering · Materials Science · #Advancements in Battery Materials #FOS: Physical sciences #Fiber-reinforced polymer composites #Graphene research and applications #Materials Science (cond-mat.mtrl-sci) #Other Condensed Matter (cond-mat.other)
paper · pdf · doi:10.48550/arxiv.2001.02042
openalex publication_date 2019/12/02 · openalex created_date 2020/01/23 · openalex updated_date 2026/07/28
The diversified essential properties of the stage-n graphite alkali-intercalation compounds are thoroughly explored by the first-principles calculations. According to their main features, the lithium and non-lithium materials might be quite different from each other in stacking configurations, the intercalated alkali-atom concentrations, the free conduction electron densities, and the atom-dominated & (carbon, alkali)-co-dominated energy bands. The close relations between the alkali-doped metallic behaviors and the geometric symmetries will be clarified through the interlayer atomic interactions, in which the significant alkali-carbon chemical bondings are fully examined from the atom- and orbital-decomposed van Hove singularities. The blue shift of the Fermi level, the n-type doping, is clearly identified from the low-energy features of the density of states. This study is able to provide the partial information about anode of Li+-based battery. There are certain important differences between AC6/AC8 and Li8Si4O12.