论文标题
不同浓度
Essential electronic properties on stage-1 Li/Li+-graphite-intercalation compounds for different concentrations
论文作者
论文摘要
We use first-principles calculation within the density functional theory (DFT) to explore the electronic properties on stage-1 Li- and Li+-graphite-intercalation compounds (GIC) for different concentrations, LiCx/Li+Cx with x= 6,12,18,24,32 and 36. The essential properties, e.g.几何结构，带结构和空间电荷分布是由轨道的杂交确定的，轨道是我们作品的主要重点。状态/空间电荷分布的带结构/密度显示Li-GIC具有Fermi能量的蓝移，就像金属一样，但是Li+-GIC仍然保留为原始石墨或So-sall半学，具有相同的自由电子和孔。根据这些特性，我们发现存在弱但显着的范德华在石墨中层之间存在弱但显着的范德华相互作用，而Li和C之间存在2S-2PZ杂交。 LI和C之间的主要相互作用是2S-2PZ轨道轨道夫妇。轨道 - 轨道夫妇在Li+和C病例中并不重要，而是偶极双极夫妇。
We use first-principles calculation within the density functional theory (DFT) to explore the electronic properties on stage-1 Li- and Li+-graphite-intercalation compounds (GIC) for different concentrations, LiCx/Li+Cx with x= 6,12,18,24,32 and 36. The essential properties, e.g. geometric structures, band structures and spatial charge distributions are determined by the hybridization of orbitals, the main focus of our works. The band structures/density of states/spatial charge distribution display that the Li-GIC possesses blue shift of fermi energy and just like metals, but the Li+-GIC still preserves as original graphite or so-call semimetal possessing the same densities of free electrons and holes. According to these properties, we find that there exists weak but significant van der Waals interactions between interlayer of graphite, and 2s-2pz hybridization between Li and C. There scarcely exists strong interactions between Li+-C. The dominant interaction between the Li and C is 2s-2pz orbital-orbital couple; the orbital-orbital couple is not significant in Li+ and C case but the dipole-diploe couple.
