Effects of Water Related Defects on Pentacene and Picene Molecules


Pekoz R., ERKOÇ Ş.

JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, vol.7, no.10, pp.1889-1893, 2010 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 7 Issue: 10
  • Publication Date: 2010
  • Doi Number: 10.1166/jctn.2010.1555
  • Title of Journal : JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE
  • Page Numbers: pp.1889-1893

Abstract

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.