Proceeding of EDISON Challenge (EDISON SW 활용 경진대회 논문집)
- 2013.04a
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- Pages.221-223
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- 2013
Theoretical Electronic Structure of PTCDA and PTCDI Molecules
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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