2015/01/25 by V. S. Bystrov, Ensieh S. Hosseini, E. Seyedhosseini +9
Engineering · Materials Science · #Acoustic Wave Resonator Technologies #Chemical physics #Computational chemistry #Dielectric #Ferroelectricity #Materials science #Molecular dynamics #Nanoscopic scale #Nanostructure #Nanotechnology #Nucleobase #Optoelectronics #Physical chemistry #Physics #Piezoelectricity #Piezoresponse force microscopy #Polarization (electrochemistry) #Solid-state spectroscopy and crystallography #Supramolecular Self-Assembly in Materials #Thymine
paper · doi:10.1080/00150193.2015.995574
crossref issued 2015/01/25 · crossref published 2015/01/25 · crossref published-print 2015/01/25 · openalex publication_date 2015/01/25 · crossref published-online 2015/03/11 · crossref created 2015/03/11 · openalex created_date 2025/10/10 · crossref deposited 2026/01/29 · crossref indexed 2026/08/05 · openalex updated_date 2026/08/05
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 (α and β) 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.