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Effects of Water Related Defects on Pentacene and Picene Molecules
Date
2010-10-01
Author
Pekoz, R.
Erkoç, Şakir
Metadata
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This work is licensed under a
Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License
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The effect of water molecule related defects in two different kind of polyacene molecules, pentacene and picene, have been reported by means of density functional theory calculations. The structural and electronic properties of the oxygen-, hydrogen- and hydroxide-defected pentacene and picene molecules have been investigated. Defected pentacene molecules are found to be more stable than defected picene molecules by 0.02 eV. HOMO-LUMO energy differences of defected pentacene are larger than that of pure pentacene whereas, defected picene molecules have smaller ones.
Subject Keywords
Electrical and Electronic Engineering
,
General Materials Science
,
General Chemistry
,
Condensed Matter Physics
,
Computational Mathematics
URI
https://hdl.handle.net/11511/56554
Journal
JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE
DOI
https://doi.org/10.1166/jctn.2010.1555
Collections
Department of Physics, Article