Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	Atomistic potential for graphene and other sp2 carbon systems
Δημιουργός/Συγγραφέας:	Fthenakis Z.G. Kalosakas G. Chatzidakis G.D. Galiotis C. Papagelis K. [EL] Λαθιωτάκης, Νεκτάριος N.[EN] Lathiotakis, Nektarios N.
Εκδότης:	Royal Society of Chemistry
Ημερομηνία:	2017
Γλώσσα:	Αγγλικά
ISSN:	1463-9076
DOI:	10.1039/c7cp06362h
Άλλο:	PubMed ID: 29136070
Περίληψη:	We introduce a torsional force field for sp2 carbon to augment an in-plane atomistic potential of a previous work [G. Kalosakas et al., J. Appl. Phys., 2013, 113, 134307] so that it is applicable to out-of-plane deformations of graphene and related carbon materials. The introduced force field is fit to reproduce density-functional-theory calculation data of appropriately chosen structures. The aim is to create a force field that is as simple as possible so it can be efficient for large scale atomistic simulations of various sp2 carbon structures without significant loss of accuracy. We show that the complete proposed potential reproduces characteristic properties of fullerenes and carbon nanotubes. In addition, it reproduces very accurately the out-of-plane acoustic and optical modes of graphene's phonon dispersion as well as all phonons with frequencies up to 1000 cm-1.
Τίτλος πηγής δημοσίευσης:	Physical Chemistry Chemical Physics
Τόμος/Κεφάλαιο:	19
Τεύχος:	45
Σελίδες:	30925-30932
Θεματική Κατηγορία:	[EL] Φυσική και θεωρητική χημεία[EN] Physical and theoretical chemistry
Αξιολόγηση από ομότιμους (peer reviewed):	Ναι
Κάτοχος πνευματικών δικαιωμάτων:	© 2017 the Owner Societies.
Όροι και προϋποθέσεις δικαιωμάτων:	All Open Access, Green
Σημειώσεις:	Horizon 2020 Framework Programme, H2020: 642742; Seventh Framework Programme, FP7: 321124; College of Environmental Science and Forestry, State University of New York, ESF; European Commission, EC; European Research Council, ERC; General Secretariat for Research and Technology, GSRT; Ministry of National Education and Religious Affairs; Hellenic Foundation for Research and Innovation, HFRI 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 (through ESPA program). NNL acknowledges support from the Hellenic Ministry of Education/GSRT (ESPA), through ‘‘Advanced Materials and Devices’’ program (MIS:5002409) and EU H2020 ETN project ‘‘Enabling Excellence’’ Grant Agreement 642742. The FORTH/ ICE-HT contributors acknowledge the support of the European Research Council Advanced Grant ‘‘Tailor Graphene’’ (no. 321124, 2013–2018). 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