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

V. S. Bystrov; E. Seyedhosseini; I. Bdikin; S. Kopyl; S. M. Neumayer; J. Coutinho; A. L. Kholkin

doi:10.1080/00150193.2015.995574

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

V. S. Bystrov, E. Seyedhosseini, I. Bdikin, S. Kopyl, S. M. Neumayer, J. Coutinho, A. L. Kholkin

Research output: Contribution to journal › Article › peer-review

21 Scopus citations

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.

Original language	English
Pages (from-to)	107-126
Number of pages	20
Journal	Ferroelectrics
Volume	475
Issue number	1
DOIs	https://doi.org/10.1080/00150193.2015.995574
State	Published - Jan 25 2015
Externally published	Yes

Funding

VB is thankful to FCT (Portugal) for a partial financial support through his grant SFRH/ BPD/22230/2005. ES, SMN, and ALK wish to acknowledge the financial support from the European Commission within FP7 Marie Curie Initial Training Network “Nanomotion” (grant agreement no. 290158). IB and RCP would like to thank the Program Ciência 2008 of the Portuguese Science and Technology Foundation (FCT). Thanks also to RFBR (Russia) for his supporting grant 15-01-04924 “Computational study of the ferroelectric properties of the nanobiomaterials and biomolecular structures”.

Funders	Funder number
Seventh Framework Programme	290158
European Commission
Fundação para a Ciência e a Tecnologia	SFRH/ BPD/22230/2005

Keywords

Ferroelectrics
glycine
molecular modeling
nanocrystals
piezoelectrics
thymine

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10.1080/00150193.2015.995574

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AU - Coutinho, J.

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

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