Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	A torsional potential for graphene derived from fitting to DFT results
Δημιουργός/Συγγραφέας:	Chatzidakis G.D. Kalosakas G. Fthenakis Z.G. [EL] Λαθιωτάκης, Νεκτάριος N.[EN] Lathiotakis, Nektarios N.
Εκδότης:	Springer Heidelberg
Ημερομηνία:	2018
Γλώσσα:	Αγγλικά
ISSN:	1434-6028
DOI:	10.1140/epjb/e2017-80444-5
Περίληψη:	We present a simple torsional potential for graphene to accurately describe its out-of-plane deformations. The parameters of the potential are derived through appropriate fitting with suitable DFT calculations regarding the deformation energy of graphene sheets folded around two different folding axes, along an armchair or along a zig-zag direction. Removing the energetic contribution of bending angles, using a previously introduced angle bending potential, we isolate the purely torsional deformation energy, which is then fitted to simple torsional force fields. The presented out-of-plane torsional potential can accurately fit the deformation energy for relatively large torsional angles up to 0.5 rad. To test our proposed potential, we apply it to the problem of the vertical displacement of a single carbon atom out of the graphene plane and compare the obtained deformation energy with corresponding DFT calculations. The dependence of the deformation energy on the vertical displacement of the pulled carbon atom is indistinguishable in these two cases, for displacements up to about 0.5 Å. The presented potential is applicable to other sp2 carbon structures.
Τίτλος πηγής δημοσίευσης:	European Physical Journal B
Τόμος/Κεφάλαιο:	91
Τεύχος:	1
Θεματική Κατηγορία:	[EL] Φυσική και θεωρητική χημεία[EN] Physical and theoretical chemistry
Λέξεις-Κλειδιά:	Solid State and Materials
Αξιολόγηση από ομότιμους (peer reviewed):	Ναι
Κάτοχος πνευματικών δικαιωμάτων:	© 2018, EDP Sciences, SIF, Springer-Verlag GmbH Germany, part of Springer Nature.
Όροι και προϋποθέσεις δικαιωμάτων:	All Open Access, Green
Σημειώσεις:	MIS 5002409, NSRF 2014-2020; Horizon 2020 Framework Programme, H2020: 642742; College of Environmental Science and Forestry, State University of New York, ESF; General Secretariat for Research and Technology, GSRT; Thales Group, Thales; Foundation for Biomedical Research and Innovation, FBRI We acknowledge helpful discussions with E.N. Koukaras. The research leading to the present results has received funding from Thales project “GRAPHENECOMP”, co-financed by the European Union (ESF) and the Greek Ministry of Education. NNL acknowledges support by the project “Advanced Materials and Devices” (MIS 5002409), implemented under the “Action for the Strategic Development on the Research and Technological Sector”, funded by the Operational Programme “Competitiveness, Entrepreneurship and Innovation” (NSRF 2014-2020) and co-financed by Greece and the European Union (European Regional Development Fund) and EU H2020 ETN project Enabling Excellence Grant Agreement 642742. G.D.C. acknowledges funding from the General Secretariat for Research and Technology (GSRT) and the Hellenic Foundation for Research and Innovation (HFRI).
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο