Structural Models of Fluorine-Graphite Intercalation Compounds from Density Functional Theory†

2004 ◽  
Vol 108 (15) ◽  
pp. 3016-3018 ◽  
Author(s):  
Holger F. Bettinger ◽  
Konstantin N. Kudin ◽  
Gustavo E. Scuseria
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Structural Models ◽  
Intercalation Compounds ◽  
Functional Theory ◽  
Graphite Intercalation Compounds ◽  
Graphite Intercalation

Density Functional Theory of Interplane Cohesion in Graphite and Graphite Intercalation Compounds

1982 ◽  
Vol 20 ◽  
Author(s):  
D.P. Divincenzo ◽  
E.J. Mele
Keyword(s):  
Density Functional Theory ◽  
Binding Energy ◽  
Qualitative Agreement ◽  
Density Functional ◽  
Intercalation Compounds ◽  
Functional Theory ◽  
Graphite Intercalation Compounds ◽  
Lattice Constants ◽  
Pure Graphite ◽  
Graphite Intercalation

ABSTRACTWe employ density functional theory to study structural energies in pure graphite, Li-graphite, and K-graphite. Qualitative agreement with experiment is obtained for the carbon plane binding energy, lattice constants, compressibilities, and in-plane alkali-alkali potentials.

Estimation of Reduced Partition Function Ratios of Lithium-Graphite Intercalation Compounds by Density Functional Theory

2014 ◽  
Vol 69 (3-4) ◽  
pp. 122-128 ◽  
Author(s):  
Kunihiko Sato ◽  
Shun Saito ◽  
Satoshi Yanase ◽  
Takao Oi
Keyword(s):  
Partition Function ◽  
Density Functional ◽  
Ethylene Carbonate ◽  
Lithium Ion ◽  
Intercalation Compounds ◽  
Lithium Isotope ◽  
Graphite Intercalation Compounds ◽  
Isotope Exchange Reaction ◽  
Graphite Intercalation ◽  
Lithium Graphite

The reduced partition function ratio (RPFR) of lithium in lithium-graphite intercalation compounds (Li-GICs) was evaluated at the UB3LYP=6-311G(d) level of theory. The partition functions were written in the usual rigid-rotor harmonic oscillator approximation.With a C24H12 coronene molecule as the model of graphene, lithium-coronene sandwich, and club sandwich compounds were considered as models of Li-GICs. The estimated value of the 6Li-to-7Li RPFR was 1.0402 at 25 °C, which yielded 1.034 as the value of the equilibrium constant, K, of the lithium isotope exchange reaction between a lithium ion in an ethylene carbonate=ethylmethyl carbonate mixed solvent and a lithium atom in interlayer space of graphite. The estimated value of K was larger than the experimental value of 1.025. The unsatisfactory agreement between the estimated and experimental K values suggested that larger molecules should be used as models of graphene and that the vibrational anharmonicity should also be taken into consideration.

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