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