Influence of corannulene's curved carbon lattice (C{sub 20}H{sub 10}) on lithium intercalation.

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Ab initio molecular orbital calculations have been used to investigate the influence of corannulene's curved carbon lattice (C{sub 20}H{sub 10}) on lithium intercalation. This has been approximated by investigating the reaction of lithium atoms with either the corannulene molecule directly or with a sandwich structure formed from two corannulene molecules. In the first case, one corannulene molecule, three, six and seven lithiums have been used to form Li{sub 3}(C{sub 20}H{sub 10}), Li{sub 6}(C{sub 20}H{sub 10}) and Li{sub 7}(C{sub 20}H{sub 10}). The last complex has a lithium to carbon ratio of 1:2.86 indicative of a high capacity lithium carbon anode versus ... continued below

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9 p.

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Scanlon, L. G. June 8, 1998.

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Ab initio molecular orbital calculations have been used to investigate the influence of corannulene's curved carbon lattice (C{sub 20}H{sub 10}) on lithium intercalation. This has been approximated by investigating the reaction of lithium atoms with either the corannulene molecule directly or with a sandwich structure formed from two corannulene molecules. In the first case, one corannulene molecule, three, six and seven lithiums have been used to form Li{sub 3}(C{sub 20}H{sub 10}), Li{sub 6}(C{sub 20}H{sub 10}) and Li{sub 7}(C{sub 20}H{sub 10}). The last complex has a lithium to carbon ratio of 1:2.86 indicative of a high capacity lithium carbon anode versus the 1:6 ratio found in stage 1 lithium intercalated graphite. The change in Gibbs energy for formation of Li{sub 3}(C{sub 20}H{sub 10}) with a multiplicity of 4 (3 unpaired electrons) is -4.75 kcal/mole. However, when a multiplicity of 2 is used (1 unpaired electron), the change in Gibbs energy is -8.49 kcal/mole. The change in Gibbs energy for formation of Li{sub 6}(C{sub 20}H{sub 10}) and Li{sub 7}(C{sub 20}H{sub 10}) (multiplicity of 2) are -26.48 and -26.47 kcal/mole, respectively. In all the lithium corannulene complexes described, each complex has a molecular orbital composed only of lithium orbitals, indicative of lithium cluster formation. However, in the formation of Li{sub 3}(C{sub 20}H{sub 10}) with three lithium atoms intercalated between two corannulene carbon lattices, there are no molecular orbitals indicative of lithium cluster formation. The multiplicity for this chemical system is 4 and the corannulene lattices are stacked one over the other like saucers. The corannulene carbon lattices are separated by approximately 4.5 {angstrom}. The separations between lithiums are 3.13, 3.60 and 3.79 {angstrom}. These results are in contrast to those found in the Li{sub 3}C{sub 60} endohedral complex with a multiplicity of 4. In this complex there is a molecular orbital composed only of lithium orbitals. The calculated results in this investigation suggest that the carbon lattice stacking configuration is important for lithium cluster formation. For Li{sub 6}(C{sub 20}H{sub 10}), a transition state intermediate complex has been found through the geometry optimization process. Optimization of this structure results in a complex which is 13.42 kcal/mole more stable. These preliminary results indicate that the energy of activation for the removal of one lithium from this complex is on the order of 13.42 kcal/mole or 0.58 eV.

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9 p.

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OSTI as DE00010640

Medium: P; Size: 9 pages

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  • 33rd Intersociety Energy Conversion Engineering Conference (IECEC), Colorado Springs, CO (US), 08/02/1998--08/06/1998

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  • Report No.: ANL/CHM/CP-95621
  • Grant Number: W-31109-ENG-38
  • Office of Scientific & Technical Information Report Number: 10640
  • Archival Resource Key: ark:/67531/metadc623460

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  • June 8, 1998

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  • June 16, 2015, 7:43 a.m.

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  • April 11, 2017, 7:37 p.m.

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Scanlon, L. G. Influence of corannulene's curved carbon lattice (C{sub 20}H{sub 10}) on lithium intercalation., article, June 8, 1998; Illinois. (digital.library.unt.edu/ark:/67531/metadc623460/: accessed September 23, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.