论文标题
n阶段N石墨碱嵌入化合物中的各种基本特性：基于Li+的电池的阳极材料
Diverse fundamental properties in stage-n graphite alkali-intercalation compounds: anode materials of Li+-based batteries
论文作者
论文摘要
第一原理计算彻底探讨了阶段-N石墨碱性化合物的多样化基本特性。根据它们的主要特征，锂和非锂材料在堆叠构型，插入的碱原子浓度，游离传导电子密度以及原子主导的＆（碳，碱，碱）-co-pro-promination-promination-promination-promination-promination-promination-pros-pros-pros-pros-pros-pros-pros-promination-promination-po-pros的能量带中，锂和非锂材料可能与彼此截然不同。碱掺杂的金属行为与几何对称性之间的密切关系将通过层间原子相互作用进行阐明，其中从原子和轨道构成的范霍夫（Van Hove Hove Hove Hove Hove Hove）的奇异性中充分研究了重要的碱性碳化学键。费米水平的蓝移，即N型掺杂，从状态密度的低能特征清楚地鉴定出来。这项研究能够提供有关基于LI+的电池阳极的部分信息。 AC $ _6 $/ac $ _8 $和李$ _8 $ si $ _4 $ o $ $ _ {12} $之间存在某些重要差异。
The diversified essential properties of the stage-n graphite alkali-intercalation compounds are thoroughly explored by the first-principles calculations. According to their main features, the lithium and non-lithium materials might be quite different from each other in stacking configurations, the intercalated alkali-atom concentrations, the free conduction electron densities, and the atom-dominated & (carbon, alkali)-co-dominated energy bands. The close relations between the alkali-doped metallic behaviors and the geometric symmetries will be clarified through the interlayer atomic interactions, in which the significant alkali-carbon chemical bondings are fully examined from the atom- and orbital-decomposed van Hove singularities. The blue shift of the Fermi level, the n-type doping, is clearly identified from the low-energy features of the density of states. This study is able to provide the partial information about anode of Li+-based battery. There are certain important differences between AC$_6$/AC$_8$ and Li$_8$Si$_4$O$_{12}$.
