Quantum Chemical and Thermodynamic Studies on the Graphite Intercalation Compounds of Metals

Abstract

Abstract: The B3LYP calculation of DFT method was employed to calculate graphite intercalation compounds of alkali metals, alkaline earth metals and transition metals (A-GIC, AE-GIC and T-GIC). According to the atomic net charges, Mulliken overlap populations and electron numbers of valence obitals, the electronic structures and bonding characters were discussed to clarify the relations between structure and function of A-GIC and AE-GIC. From the B3LYP and the thermodynamic calculated results, the synthesis possibilities of T-GIC (unknown in experiments) were also analysed.

Key words: Graphite intercalation compounds of metals, B3LYP calculation, Electronic structure, Thermodynamic analyse

CLC Number:

O641

TrendMD:

ZHANG Gui-Ling, DAI Bai-Qing, WEI Yong-De. Quantum Chemical and Thermodynamic Studies on the Graphite Intercalation Compounds of Metals[J]. Chem. J. Chinese Universities, 2002, 23(10): 1907.

References

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