• Title/Summary/Keyword: Self-Assembly

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Theoretical Electronic Structure of PTCDA and PTCDI Molecules

  • Hyeon, Jeong-Min
    • Proceeding of EDISON Challenge
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    • 2013.04a
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    • pp.221-223
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    • 2013
  • 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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