Proceeding of EDISON Challenge (EDISON SW 활용 경진대회 논문집)

Korea Institute of Science and Technology Information (한국과학기술정보연구원)
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Theoretical Electronic Structure of PTCDA and PTCDI Molecules

  • 현정민 (숙명여자대학교 물리학과)
  • Published : 2013.04.17
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Abstract

Self-assembly of the molecular system of perylene-3,4,9,10-tetracarboxylic-3,4,9,10-dianhydride (PTCDA) and the amide analogue (PTCDI) is of potential importance for organic semiconductor devices. Therefore we studied the density of states (DOS), the charge densities, and intermolacular bond lengths for PTCDA and PTCDI using the density functional theory calculations.

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