Theoretical study of lithium-doped polycyclic aromatic hydrocarbons

H. Ago, K. Nagata, K. Yoshizawa, K. Tanaka, T. Yamabe

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Abstract

The interactions between carbon layers and lithium atoms are described with a semiempirical molecular orbital method in order to clarify the Li storage mechanism in amorphous carbon (a-C) materials used in Li ion rechargeable batteries. The general electronic and geometric structures of Li-doped a-C materials are investigated using ovalene (C32H14) as a model carbon structure. The following results are obtained. (i) The intercalation of Li atoms proceeds preferentially up to the C6Li configuration, followed by the absorption of Li atoms on the surface of the carbon layer. (ii) The adsorption of Li atoms can occur even on the nearest neighbor site and can form Li cation clusters commensurate with the carbon lattice. (iii) Li atoms located at the acene-edge sites are more stable than those at the phenanthrene-edge sites. This result suggests that the acene-edge structure is favorable for carbon anode materials. (iv) Substitution of the carbon skeleton by heteroatoms such as boron and nitrogen is not effective for Li storage.

Original languageEnglish
Pages (from-to)1717-1726
Number of pages10
JournalBulletin of the Chemical Society of Japan
Volume70
Issue number7
DOIs
Publication statusPublished - Aug 29 1997

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Polycyclic Aromatic Hydrocarbons
Lithium
Carbon
Atoms
Amorphous carbon
Boron
Secondary batteries
Molecular orbitals
Intercalation
Cations
Anodes
Substitution reactions
Nitrogen
Ions
Adsorption

All Science Journal Classification (ASJC) codes

  • Chemistry(all)

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Theoretical study of lithium-doped polycyclic aromatic hydrocarbons. / Ago, H.; Nagata, K.; Yoshizawa, K.; Tanaka, K.; Yamabe, T.

In: Bulletin of the Chemical Society of Japan, Vol. 70, No. 7, 29.08.1997, p. 1717-1726.

Research output: Contribution to journalArticle

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