Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	Structural deformations of two-dimensional planar structures under uniaxial strain: The case of graphene
Δημιουργός/Συγγραφέας:	Fthenakis Z.G. [EL] Λαθιωτάκης, Νεκτάριος N.[EN] Lathiotakis, Nektarios N.
Εκδότης:	Institute of Physics Publishing
Ημερομηνία:	2017
Γλώσσα:	Αγγλικά
ISSN:	0953-8984
DOI:	10.1088/1361-648X/aa63d5
Άλλο:	PubMed ID: 28248193
Περίληψη:	In the present work, a method for the study of the structural deformations of two dimensional planar structures under uniaxial strain is presented. The method is based on molecular mechanics using the original stick and spiral model and a modified one which includes second nearest neighbor interactions for bond stretching. As we show, the method allows an accurate prediction of the structural deformations of any two dimensional planar structure as a function of strain, along any strain direction in the elastic regime, if structural deformations are known along specific strain directions, which are used to calculate the stick and spiral model parameters. Our method can be generalized including other strain conditions and not only uniaxial strain. We apply this method to graphene and we test its validity, using results obtained from ab initio density functional theory calculations. What we find is that the original stick and spiral model is not appropriate to describe accurately the structural deformations of graphene in the elastic regime. However, the introduction of second nearest neighbor interactions provides a very accurate description.
Τίτλος πηγής δημοσίευσης:	Journal of Physics Condensed Matter
Τόμος/Κεφάλαιο:	29
Τεύχος:	17
Θεματική Κατηγορία:	[EL] Φυσική και θεωρητική χημεία[EN] Physical and theoretical chemistry
Λέξεις-Κλειδιά:	density functional theory grapheme mechanical properties molecular mechanics planar structures structural deformations uniaxial strain
Αξιολόγηση από ομότιμους (peer reviewed):	Ναι
Κάτοχος πνευματικών δικαιωμάτων:	© 2017 IOP Publishing Ltd.
Όροι και προϋποθέσεις δικαιωμάτων:	All Open Access, Green
Σημειώσεις:	NNL acknowledges support from the Hellenic Ministry of Education (through ESPA) and from the GSRT through Advanced Materials and Devices program (MIS:5002409).
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο