Proceeding of EDISON Challenge (EDISON SW 활용 경진대회 논문집)

Korea Institute of Science and Technology Information (한국과학기술정보연구원)
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First-principles study of the electronic and thermal transport properties of carbon chains

  • Kim, Hu Sung (Graduate School of EEWS, Korea Advanced Institute for Science and Technology) ;
  • Park, Min Kyu (Division of Industrial Metrology Korea Research Institute of Standard and Science)
  • Published : 2013.04.17
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Abstract

We studied the thermal and electron properties of covalent one-dimensional (1D) monatomic linear chains of carbon, particularly carbyne. We found the ${\alpha}$-carbyne (Polyyne, alternating single and triple C-C bond co-existing) is more stable than ${\beta}$-carbyne (Equally-spaced based on C-C double bond) energetically. As investigation of electron density of states (EDOS), polyyne and cumulene had different electronic characteristic, which corresponding metallic and semiconducting respectively. We also calculate the phonon dispersion, phonon density of states (PDOS) and phonon transmission of carbynes.

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