Effects of Water Related Defects on Pentacene and Picene Molecules

Date

2010-10-01

Author

Pekoz, R.
Erkoç, Şakir

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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

Citation Formats

R. Pekoz and Ş. Erkoç, “Effects of Water Related Defects on Pentacene and Picene Molecules,” JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, vol. 7, no. 10, pp. 1889–1893, 2010, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/56554.