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.
keywords
SCANNING PROBE MICROSCOPY; CRYSTAL-STRUCTURE; GAMMA-GLYCINE; PIEZOELECTRIC PROPERTIES; SEMIEMPIRICAL METHODS; THERMODYNAMIC ASPECTS; NEUTRON-DIFFRACTION; BETA-GLYCINE; POLYMORPHISM; PROTEIN
subject category
Materials Science; Physics
authors
Bystrov, VS; Seyedhosseini, E; Bdikin, I; Kopyl, S; Neumayer, SM; Coutinho, J; Kholkin, AL
our authors
Andrei Kholkin
Principal Researcher
Ensieh Seyedhosseini
PhD Student
Svitlana Kopyl
Researcher
Vladimir Bystrov
Post-doc Fellowshipacknowledgements
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