Bioferroelectricity in nanostructured glycine and thymine: molecular modeling and ferroelectric properties at the nanoscale

Bystrov, V. S., Seyedhosseini, E., Bdikin, I., Kopyl, S., Neumayer, S. M., Coutinho, J. and Kholkin, A. L. (2015) Bioferroelectricity in nanostructured glycine and thymine: molecular modeling and ferroelectric properties at the nanoscale. Ferroelectrics, 475(1), pp. 107-126. (doi:10.1080/00150193.2015.995574)

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Abstract

Nanostructured aminoacid glycine and nucleobase thymine are very important for various biomedical applications. Experimentally, these structures demonstrate piezoelectric and polar properties. But the value of polarization and its switching behavior are not clear yet. In this work, computational modeling of glycine polymorphic phases (α and β) and thymine nanostructures was performed using a combined method with LDA first principle calculations of atomic optimized crystal structures in AIMPRO code on Linux cluster combined with molecular semi-empirical PM3 calculations by HyperChem 8.0. The developed molecular model and calculated parameters are compared with recent measurements using piezoresponse force microscopy (PFM) at the nanoscale.

Item Type:Articles
Status:Published
Refereed:Yes
Glasgow Author(s) Enlighten ID:Seyed Hosseini, Dr Ensieh
Authors: Bystrov, V. S., Seyedhosseini, E., Bdikin, I., Kopyl, S., Neumayer, S. M., Coutinho, J., and Kholkin, A. L.
College/School:College of Science and Engineering > School of Engineering > Electronics and Nanoscale Engineering
Journal Name:Ferroelectrics
Publisher:Taylor & Francis
ISSN:0015-0193
ISSN (Online):1563-5112
Published Online:11 March 2015

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