轻稀土的石墨层间化合物成键性的研究

ELECTRONIC STRUCTURES AND BONDING OF GRAPHITE INTERCALATION COMPOUNDS OF LIGHT RARE EARTH

本文采用扩展到 f轨道计算的 INDO程序 ,对轻稀土石墨层间化合物 ( REGIC)进行计算 .从原子净电荷和 Mulliken重叠布居讨论了稀土在REGIC中的电子结构和成键特性 ,并与碱金属、碱土金属石墨层间化合物( AGIC、AEGIC)进行比较 .结果表明稀土与碳层间主要是离子键 ,且稀土带负电荷 ,而碱金属、碱土金属石墨层间化合物中的金属带正电荷 .同时在 REGIC中 ,稀土与碳层间还有共价成键作用 ,而 AGIC和

Quantum Chemical INDO program involving f -orbitals was employed for calculating graphite intercalation compounds of rare earth (REGIC). From the calculated atomic net charges and Mulliken overlap populations the electronic structures and bonding characters of rare earth in REGIC are discussed, and which are also compared with graphite intercalation compounds of alkali and alkaline earth metals (AGIC and AEGIC). The results indicate that the bonding between rare earth and carbon layers is mainly ionic bond, and in which rare earth is negative charged, while for AGIC and AEGIC charges of metal elements are positive. In addition, there is covalent bonding between rare earth and carbon layers in REGIC, whereas not in AGIC and AEGIC.