论文标题
1阶段1 Fecl3-Graphite插入化合物的几何和电子特性
Geometric and electronic properties on stage-1 FeCl3-graphite intercalation compounds
论文作者
论文摘要
FECL3石墨插入化合物的计算结果显示了详细的特征。阶段-1 FECL3石材插入化合物化合物表现出由于插入物而引起的多样化的电子特性。 VASP上的第一原理计算用于分析基本特性，例如几何结构，空间电荷分布，电荷变化，带结构和状态的密度。状态的密度显示了完整的信息，以解释与特殊结构范·霍夫（Van Hove）奇异性的杂交。石墨相关系统中的范霍夫奇异性非常重要，可以提供完整的信息以检查互插效应。 C原子的轨道呈轨道密度，表明π键与SP2键正交，并且C-C键保留在内层C原子中。 Fe原子和Cl原子在某些独特的能量范围内形成Fe-Cl键，并呈现[4S，3DXY，3DYZ，3DYZ，3DXZ，3DX2-Y2，3DZ2]的多轨道杂交 - [3px，3py，3py，3pz]。对于C-CL和CL-CL键，独特的Van Hove奇异性表现出它们的耦合相互作用，揭示了[3PX，3PY，3PZ]的多轨道杂交 - [3PX，3PY，3PZ]和[3S，3PX，3PX，3PX，3PY，3PE，3PZ] - [3S，3PX，3PX，3PX，3PY，3PY，3PY，3PE，3PY，3PE，3PY，3PPZ]，分析。 Fe-Cl键是由[4S，3DXY，3DYZ，3DXZ，3DX2-Y2，3DZ2]]的多轨道杂交产生的 - [3px，3py，3pz]。由于状态的带状结构和密度，插量和石墨烯层之间的多轨相互作用在低凹的能量范围内占主导地位。 C，Fe，Cl的每个原子（电子/原子）的电荷传输分别为-0.02 E/ATOM，-0.28 E/ATOM和+0.46 E/ATOM。因此，石墨烯层中的C原子在插入后作为阳性层呈现，即石墨系统具有p型掺杂特征，与先前的研究一致。
The calculated results of FeCl3 graphite intercalation compounds show the detailed features. The stage-1 FeCl3-graphite intercalation compounds present diversified electronic properties due to the intercalant. The first-principles calculations on VASP are utilized to analyze the essential properties, such as the geometric structures, spatial charge distributions, charge variations, band structures and density of states. The density of states displays full information for an explanation of the hybridizations with the special structures van Hove singularities on it. The van Hove singularities in graphite-related systems are very important and can provide full information for examining the intercalation effects. The orbital-decomposed density of states for C atoms shows that the π bondings are orthogonal to the sp2 bondings and the C-C bondings retain in the intralayer C atoms. The Fe atoms and Cl atoms form the Fe-Cl bondings at some unique energy range, presenting the multi-orbital hybridizations of [4s, 3dxy, 3dyz, 3dxz, 3dx2-y2, 3dz2]-[3px, 3py, 3pz]. For C-Cl and Cl-Cl bonds, the unique van Hove singularities exhibit their coupling interactions, revealing the multi-orbital hybridizations of [3px, 3py, 3pz]-[ 3px, 3py, 3pz] and [3s, 3px, 3py, 3pz]-[3s, 3px, 3py, 3pz], respectively. The Fe-Cl bondings arise from multi-orbital hybridizations of [4s, 3dxy, 3dyz, 3dxz, 3dx2-y2, 3dz2]-[ 3px, 3py, 3pz]. Due to the band structures and density of states, the multi-orbital interactions between intercalants and graphene layers dominate in the low-lying energy range. The charge transfers per atom (electrons/atom) for C, Fe, Cl are -0.02 e/atom, -0.28 e/atom and +0.46 e/atom, respectively. Thus, the C atoms in graphene layers present as positive ones after intercalation, i.e., the graphite system exhibit p-type doping features in agreement with previous study.
