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.
palavras-chave
SCANNING PROBE MICROSCOPY; CRYSTAL-STRUCTURE; GAMMA-GLYCINE; PIEZOELECTRIC PROPERTIES; SEMIEMPIRICAL METHODS; THERMODYNAMIC ASPECTS; NEUTRON-DIFFRACTION; BETA-GLYCINE; POLYMORPHISM; PROTEIN
categoria
Materials Science; Physics
autores
Bystrov, VS; Seyedhosseini, E; Bdikin, I; Kopyl, S; Neumayer, SM; Coutinho, J; Kholkin, AL
nossos autores
Andrei Kholkin
Investigador Jubilado
Ensieh Seyedhosseini
Estudante de doutoramento
Svitlana Kopyl
Investigador
Vladimir Bystrov
Bolseiro de pós-Doutoramentoagradecimentos
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