Electronic Structure of C78 and C78-Graphite Cointercalation Compound.
Electronic Structure of C78 and C78-Graphite Cointercalation Compound.
复制标题
C78 和 C78-石墨共插化合物的电子结构。
DOI：
10.1143/jpsj.64.2100
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发表时间：
1995
影响因子：
1.7
通讯作者：
S. Saito
中科院分区：
文献类型：
--
作者：
S. Okada;S. Saito
研究了c78和c78 -石墨共插化合物的电子结构。首先，我们展示了c78的五个同分异构体的电子结构。用经验模型电势优化了它们的几何结构，并用紧密结合模型计算了它们的电子结构。c2v -对称c78是实验中提取的一种主要异构体，它具有相当深的最低未占据态。利用c2v c78，我们设计了一种一级c78 -石墨共插化合物。用紧密结合模型计算的c2v c78的电子结构表明，c2v c78深层最低的未占据态导致电荷从石墨片转移到c78。虽然材料仅由碳原子形成，但c78 -石墨共插层化合物是空穴掺杂石墨插层化合物。
We study the electronic structure of C 78 and that of C 78 -graphite cointercalation compound. First we show the electronic structure of five isomers of C 78 . Their geometric structures have been optimized by an empirical model potential and their electronic structure has been calculated using the tight-binding model. The C 2 v -symmetry C 78 , a major isomer experimentally extracted, is found to have a considerably deep lowest unoccupied state. Using this C 2 v C 78 , we design a stage-1 C 78 -graphite cointercalation compound. Its electronic structure calculated with the tight-binding model shows that the deep lowest unoccupied state of the C 2 v C 78 causes charge transfer from a graphite sheet to C 78 . Although the material is formed with only carbon atoms, C 78 -graphite cointercalation compound is the hole doped graphite intercalation compound.