EDISON SW 활용 경진대회 논문집 (Proceeding of EDISON Challenge)
- 제2회(2013년)
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- Pages.221-223
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- 2013
Theoretical Electronic Structure of PTCDA and PTCDI Molecules
초록
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.
키워드