Length- and parity-dependent electronic states in one-dimensional carbon atomic chains on C(111)

Hyun Jung Kim, Sangchul Oh, Ki Seok Kim, Zhenyu Zhang, Jun Hyung Cho

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Abstract

Using first-principles density-functional theory calculations, we find dramatically different electronic states in the C chains generated on the H-terminated C(111) surface, depending on their length and parity. The infinitely long chain has π electrons completely delocalized over the chain, yielding an equal C-C bond length. As the chain length becomes finite, such delocalized π electrons are transformed into localized ones. As a result, even-numbered chains exhibit a strong charge-lattice coupling, leading to a bond-alternated structure, while odd-numbered chains show a ferrimagnetic spin ordering with a solitonlike structure. These geometric and electronic features of infinitely and finitely long chains are analogous to those of the closed (benzene) and open (polyacetylene) chains of hydrocarbons, respectively.

Original languageEnglish
Article number041401
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume82
Issue number4
DOIs
Publication statusPublished - 8 Jul 2010

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ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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