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

Research output: Contribution to journalArticle

2 Citations (Scopus)

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
Externally publishedYes

Fingerprint

Electronic states
parity
Carbon
Polyacetylenes
Electrons
carbon
Bond length
Hydrocarbons
Benzene
Chain length
electronics
Density functional theory
polyacetylene
electrons
hydrocarbons
benzene
density functional theory

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Cite this

Length- and parity-dependent electronic states in one-dimensional carbon atomic chains on C(111). / Kim, Hyun Jung; Oh, Sangchul; Kim, Ki Seok; Zhang, Zhenyu; Cho, Jun Hyung.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 82, No. 4, 041401, 08.07.2010.

Research output: Contribution to journalArticle

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