Bioferroelectricity in Nanostructured Glycine and Thymine: Molecular Modeling and Ferroelectric Properties at the Nanoscale

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 mod...

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Detalhes bibliográficos
Autor principal: Bystrov, V. S. (author)
Outros Autores: Seyedhosseini, E. (author), Bdikin, I. (author), Kopyl, S. (author), Neumayer, S. M. (author), Coutinho, J. (author), Kholkin, A. L. (author)
Formato: article
Idioma:eng
Publicado em: 1000
Assuntos:
SCANNING PROBE MICROSCOPY
CRYSTAL-STRUCTURE
GAMMA-GLYCINE
PIEZOELECTRIC PROPERTIES
SEMIEMPIRICAL METHODS
THERMODYNAMIC ASPECTS
NEUTRON-DIFFRACTION
BETA-GLYCINE
POLYMORPHISM
PROTEIN
Texto completo:http://hdl.handle.net/10773/19974
País:Portugal
Oai:oai:ria.ua.pt:10773/19974
Descrição
Resumo: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.

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