Glycine nanostructures and domains in beta-glycine: computational modeling and PFM observations

ABSTRACT

In this work computational molecular modeling of β-glycine nanostructures is presented, using various approaches, mostly semi-empirical quantum approximation PM3 type in HyperChem software in restricted Hartree-Fock calculations. The main aims of present studies focus on the molecular modeling for the β-glycine domains and domain walls formation and interaction. Obtained results are presented in visual 3D-models of the glycine domains and domain walls, compared with experimentally observed by PFM domain walls structures. Modeling is arranged with calculated values of physical data (polarization, etc.). Analysis of these new computed and corroborated PFM experimental data for β-glycine domains are presented.

KEYWORDS:

• Ferroelectrics
• piezoelectrics
• molecular modeling
• glycine
• nanocrystals
• domain walls

Acknowledgment

The equipment of the Ural Center for Shared Use “Modern nanotechnology” UrFU was used.

Funding

The study was supported by RFBR grant 15-01-04924 and by Government of the Russian Federation (Act 211, Agreement 02.A03.21.0006). VBS is thankful to FCT (Portugal) for partial financial support through his grant SFRH/BPD/22230/2005. ES, SK, and ALK acknowledge the financial support from the European Commission within Marie Curie Initial Training Network “Nanomotion” (grant agreement no. 290158). IB would like to thank the Program Ciência 2008 of the Portuguese Science and Technology Foundation (FCT). PSZ, SGV, and DSV acknowledge RF President grant for young scientists MK-6554.2015.2.