论文标题
独特的电子结构以及I期石墨插入化合物与thrium，铀和p的形状变化效应
Unique electronic structure and the shape-change effect of stage-I graphite intercalation compounds with Thorium, Uranium and Plutonium
论文作者
论文摘要
很少研究用含有D和F轨道的元素掺杂的GIC。我们控制插入式actinide金属（Th，U和PU）的分布和密度，并考虑更改两个相邻碳层对电子结构的距离的效果，以推断出在高压或高温下此类材料的物理性质 - 这在基础研究中具有重要意义。根据Band Schemas的说法，这些GIC都是金属的。预计的状态密度（PDOS）表明，金属原子首先经过其S，P，D和F轨道的杂交，然后与最近邻居八角形的碳的PZ轨道键合。 c和th的电子轨道旋转是对称的，旋转旋转，因此没有电子自旋极化。但是，U和PU的S，P，D和F轨道都表现出电子自旋极化，从而导致材料的磁性特性，并使C的P轨道在Fermi水平附近显示自旋极化。此外，这三个选定的元素是核裂变中最常用的原材料，因此预计此类GIC将成为新颖的核能储存材料。
GICs doped with elements containing d and f orbitals have been studied rarely. We control the distribution and density of intercalated actinide metals (Th, U and Pu), and consider the effect of changing the distance of two adjacent carbon layers on the electronic structure so as to infer the physical properties of such materials under high pressure or high temperature - which is of great significance in fundamental research. According to band schemas, those GICs are all metallic. The projected density of states (PDOS) indicates that the metal atoms first undergo hybridization of its s, p, d, and f orbitals, and then bond with the carbon's pz orbitals of the nearest-neighbor octagons. The electron orbital spin up of C and Th is symmetrical with spin down, so there is no electron spin polarization. However, the s, p, d, and f orbitals of U and Pu all exhibit electron spin polarization, which leads to the magnetic properties of the material and make the p orbits of C appear spin polarization around Fermi level. In addition, these three selected elements are the most commonly used raw materials in nuclear fission, so such GICs are expected to become novel nuclear energy storage materials.
