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Density Functional Theory (DFT) Computations of Biological Molecules for Organic Semiconductors

Published online by Cambridge University Press:  23 April 2012

Michael R. Korn  and
Marissa L. Estep
Michael R. Korn
Affiliation:
Department of Biology & Chemistry, Liberty University, 1971 University Boulevard, Lynchburg, VA 24502, U.S.A.
Marissa L. Estep
Affiliation:
Department of Biology & Chemistry, Liberty University, 1971 University Boulevard, Lynchburg, VA 24502, U.S.A.
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Abstract

To assist in the development of biomolecule-based organic semiconductors, the current project uses DFT-based computations at the B3LYP/6-31G* and 6-31G** level to screen 24 small biomolecules for desirable HOMO, LUMO, and Eg energy levels. Biomolecules and their derivatives include purines, indigos, medicinal compounds, and thienyl-based molecules. Several promising compounds have been identified, including indigo and several of its derivatives.

Keywords

biomaterialsemiconductingelectrical properties
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1414: Symposium HH – Bioelectronics–Materials, Properties and Applications , 2012 , mrsf11-1414-hh04-42
Copyright
Copyright © Materials Research Society 2012

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References

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