Bioferroelectricity in Nanostructured Glycine and Thymine: Molecular Modeling and Ferroelectric Properties at the Nanoscale
authors Bystrov, VS; Seyedhosseini, E; Bdikin, I; Kopyl, S; Neumayer, SM; Coutinho, J; Kholkin, AL
nationality International
journal FERROELECTRICS
author keywords Ferroelectrics; nanocrystals; thymine; piezoelectrics; glycine; molecular modeling
keywords SCANNING PROBE MICROSCOPY; CRYSTAL-STRUCTURE; GAMMA-GLYCINE; PIEZOELECTRIC PROPERTIES; SEMIEMPIRICAL METHODS; THERMODYNAMIC ASPECTS; NEUTRON-DIFFRACTION; BETA-GLYCINE; POLYMORPHISM; PROTEIN
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 (alpha and beta) 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.
publisher TAYLOR & FRANCIS LTD
issn 0015-0193
year published 2015
volume 475
issue 1
beginning page 107
ending page 126
digital object identifier (doi) 10.1080/00150193.2015.995574
web of science category Materials Science, Multidisciplinary; Physics, Condensed Matter
subject category Materials Science; Physics
unique article identifier WOS:000350817000001
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journal impact factor 0.669
5 year journal impact factor 0.718
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