Glycine nanostructures and domains in beta-glycine: computational modeling and PFM observations / Bystrov V. S.,Seyedhosseini E.,Bdikin I. K.,Kopyl S.,Kholkin A. L.,Vasilev S. G.,Zelenovskiy P. S.,Vasileva D. S.,Shur V. Ya. // FERROELECTRICS. - 2016. - V. 496, l. 1, SI. - P. 28-45.

ISSN/EISSN:

0015-0193 / 1563-5112

Type:

Article

Abstract:

In this work computational molecular modeling of -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 -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 -glycine domains are presented.

Author keywords:

Ferroelectrics; piezoelectrics; molecular modeling; glycine; nanocrystals; domain walls CRYSTAL STRUCTURE; FERROELECTRIC PROPERTIES; GAMMA-GLYCINE; NANOSCALE; POLARIZATION; BIOFERROELECTRICITY; POLYMORPHISM; SYMMETRY; PVDF

DOI:

10.1080/00150193.2016.1157435

Web of Science ID:

ISI:000374630800004

Соавторы в МНС:

Другие поля

Поле	Значение
Publisher	TAYLOR \& FRANCIS LTD
Address	2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND
Language	English
EISSN	1563-5112
Keywords-Plus	CRYSTAL STRUCTURE; FERROELECTRIC PROPERTIES; GAMMA-GLYCINE; NANOSCALE; POLARIZATION; BIOFERROELECTRICITY; POLYMORPHISM; SYMMETRY; PVDF
Research-Areas	Materials Science; Physics
Web-of-Science-Categories	Materials Science, Multidisciplinary; Physics, Condensed Matter
Author-Email	bystrov@ua.pt
ResearcherID-Numbers	Zelenovskiy, Pavel/L-7480-2016 Kopyl, Svitlana/J-4871-2013 Vasilev, Semen/L-8334-2016 Kholkin, Andrei/G-5834-2010 Shur, Vladimir/J-9078-2015
ORCID-Numbers	Zelenovskiy, Pavel/0000-0003-3895-4785 Kopyl, Svitlana/0000-0003-3347-8628 Vasilev, Semen/0000-0002-3103-1438 Kholkin, Andrei/0000-0003-3432-7610 Bdikin, Igor/0000-0001-6318-1425
Number-of-Cited-References	45
Usage-Count-Last-180-days	5
Usage-Count-Since-2013	15
Journal-ISO	Ferroelectrics
Doc-Delivery-Number	DK0VR