Layered carbon lattices and their influence on the nature of lithium bonding in lithium intercalated carbon anodes.

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Ab initio molecular orbital calculations have been used to investigate the nature of lithium bonding in stage 1 lithium intercalated carbon anodes. This has been approximated by using layered carbon lattices such as coronene, (C{sub 24}H{sub 12}),anthracene, and anthracene substituted with boron. With two coronene carbon lattices forming a sandwich structure and intercalated with either 2, 3, 4 or 6 six lithiums, it has been found that the predominant mode of bonding for the lithium is at the carbon edge sites as opposed to bonding at interior carbon hexagon sites. Formation of all structures is thermodynamically allowed except for the ... continued below

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21 p.

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Scanlon, L.G. May 27, 1998.

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Ab initio molecular orbital calculations have been used to investigate the nature of lithium bonding in stage 1 lithium intercalated carbon anodes. This has been approximated by using layered carbon lattices such as coronene, (C{sub 24}H{sub 12}),anthracene, and anthracene substituted with boron. With two coronene carbon lattices forming a sandwich structure and intercalated with either 2, 3, 4 or 6 six lithiums, it has been found that the predominant mode of bonding for the lithium is at the carbon edge sites as opposed to bonding at interior carbon hexagon sites. Formation of all structures is thermodynamically allowed except for the two lithium case in which there is repulsion between the lattices. The optimized structure with six lithiums gives a reasonable approximation for the stage 1 lithium intercalated carbon anode. In this case the lithium to carbon ratio is 1:8 versus 1:6 occurring in the stage 1 graphite. The coronene lattices are eclipsed with a separation of 4.03 {angstrom}. However, there is a slight ruffling of the lattice. Separation between adjacent lithiums is either 3.32 {angstrom} or 2.98 {angstrom}. Even though the separation between lithiums is very small, composition of the molecular orbitals suggests that there is no lithium cluster formation. The highest occupied molecular orbitals are composed of a combination of lithium and carbon orbitals. In contrast, in the C{sub 60} fullerene lattice with three and five lithiums intercalated, there are molecular orbitals composed only of lithiums, indicative of cluster formation. For anthracene and boron substituted anthracene, lithium bonding takes place within the carbon hexagon sites. The separation between lithiums in a sandwich type structure with two anthracenes in the eclipsed conformation is 5.36 {angstrom}. The effect of boron in a carbon lattice has been evaluated by comparing the difference in behavior of a single anthracene lattice reacting with a dilithium cluster as compared to a 1, 4, 5, 8-tetraboroanthracene lattice. The effect of boron substitution is to increases lattice flexibility by allowing the lattice to twist and lithium to bond at adjacent hexagon sites. The thermodynamic feasibility of the reaction between the dilithium cluster and the boron substituted anthracene lattice is enhanced.

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21 p.

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OSTI as DE00010627

Medium: P; Size: 21 pages

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  • 9th International Meeting on Lithium Batteries, Edinburgh (GB), 07/12/1998--07/17/1998

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  • Report No.: ANL/CHM/CP-95548
  • Grant Number: W-31109-ENG-38
  • Office of Scientific & Technical Information Report Number: 10627
  • Archival Resource Key: ark:/67531/metadc622861

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  • May 27, 1998

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  • June 16, 2015, 7:43 a.m.

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  • April 7, 2017, 7:25 p.m.

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Scanlon, L.G. Layered carbon lattices and their influence on the nature of lithium bonding in lithium intercalated carbon anodes., article, May 27, 1998; Illinois. (digital.library.unt.edu/ark:/67531/metadc622861/: accessed November 14, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.