Bystrov, V. S., Seyedhosseini, E. , Bdikin, I., Kopyl, S., Neumayer, S. M., Coutinho, J. and Kholkin, A. L. (2015) Bioferroelectricity in nanostructured glycine and thymine: molecular modeling and ferroelectric properties at the nanoscale. Ferroelectrics, 475(1), pp. 107-126. (doi: 10.1080/00150193.2015.995574)
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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 (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.
| Item Type: | Articles |
|---|---|
| Status: | Published |
| Refereed: | Yes |
| Glasgow Author(s) Enlighten ID: | Seyed Hosseini, Dr Ensieh |
| Authors: | Bystrov, V. S., Seyedhosseini, E., Bdikin, I., Kopyl, S., Neumayer, S. M., Coutinho, J., and Kholkin, A. L. |
| College/School: | College of Science and Engineering > School of Engineering > Electronics and Nanoscale Engineering |
| Journal Name: | Ferroelectrics |
| Publisher: | Taylor & Francis |
| ISSN: | 0015-0193 |
| ISSN (Online): | 1563-5112 |
| Published Online: | 11 March 2015 |
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