ABSTRACT
This chapter discusses the optimal geometric structures and electronic properties and magnetic configurations are thoroughly studied for three-dimensional graphite-related systems by utilizing Vienna abinitio simulation package (VASP). The pristine graphites and Li/Li+ graphite-intercalation compounds display the rich geometric structures by the VASP calculations on the total ground-state energies. The thermodynamic and kinetic properties of lithium atoms in graphite-intercalation compounds are thoroughly explored by the first-principle calculations and Monte Carlo method. Scanning tunneling microscopy is the most powerful experimental technique for resolving surface structure, being able to characterize surface topographies in real space with both lateral and vertical atomic resolution. Layered graphite could exhibit two-dimensional networks of local defects on the surface: the pyridinic-nitrogen and graphitic-N structures. The Li-atom intercalation has created the dramatic transformation of density of states, as obviously illustrated for stage-1 to stage-4 graphite compounds. The Li+-ion graphite-intercalation compounds exhibit the unusual charge distribution, compared with the Li-atom cases.
