Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	Evaluating the performance of ReaxFF potentials for sp2 carbon systems (graphene, carbon nanotubes, fullerenes) and a new ReaxFF potential
Δημιουργός/Συγγραφέας:	Fthenakis, Zacharias G [EL] Πετσαλάκης, Ιωάννης Δ.[EN] Petsalakis, Ioannis D. Tozzini, Valentina [EL] Λαθιωτάκης, Νεκτάριος N.[EN] Lathiotakis, Nektarios N.
Ημερομηνία:	2022
Γλώσσα:	Αγγλικά
ISSN:	2296-2646
DOI:	10.3389/fchem.2022.951261
Άλλο:	36105305
Περίληψη:	We study the performance of eleven reactive force fields (ReaxFF), which can be used to study sp2 carbon systems. Among them a new hybrid ReaxFF is proposed combining two others and introducing two different types of C atoms. The advantages of that potential are discussed. We analyze the behavior of ReaxFFs with respect to 1) the structural and mechanical properties of graphene, its response to strain and phonon dispersion relation; 2) the energetics of (n, 0) and (n, n) carbon nanotubes (CNTs), their mechanical properties and response to strain up to fracture; 3) the energetics of the icosahedral C60 fullerene and the 40 C40 fullerene isomers. Seven of them provide not very realistic predictions for graphene, which made us focusing on the remaining, which provide reasonable results for 1) the structure, energy and phonon band structure of graphene, 2) the energetics of CNTs versus their diameter and 3) the energy of C60 and the trend of the energy of the C40 fullerene isomers versus their pentagon adjacencies, in accordance with density functional theory (DFT) calculations and/or experimental data. Moreover, the predicted fracture strain, ultimate tensile strength and strain values of CNTs are inside the range of experimental values, although overestimated with respect to DFT. However, they underestimate the Young's modulus, overestimate the Poisson's ratio of both graphene and CNTs and they display anomalous behavior of the stress - strain and Poisson's ratio - strain curves, whose origin needs further investigation.
Τίτλος πηγής δημοσίευσης:	Frontiers in Chemistry
Τόμος/Κεφάλαιο:	10
Σελίδες:	951261
Θεματική Κατηγορία:	[EL] Φυσική και θεωρητική χημεία[EN] Physical and theoretical chemistry [EL] Νανοτεχνολογία[EN] Nanotechnology
Λέξεις-Κλειδιά:	ReaxFF Graphene Nanotubes Fullerenes Energetics Mechanical properties Phonon band structure
EU Grant:	EU-H2020 FETPROACT LESGO MONSTRE-2D PRIN2017 KFMJ8E nanoporous GrAphene membrane made without Transfer for gas Separation–GATES Competitiveness, Entrepreneurship and Innovation
EU Grant identifier:	Agreement No. 952068 MIS 5041612 NSRF 2014–2020
Κάτοχος πνευματικών δικαιωμάτων:	© 2022 Fthenakis, Petsalakis, Tozzini and Lathiotakis
Όροι και προϋποθέσεις δικαιωμάτων:	This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.
Ηλεκτρονική διεύθυνση με ανοικτή πρόσβαση (link):	https://www.frontiersin.org/articles/10.3389/fchem.2022.951261/full
Σημειώσεις:	ORIGINAL RESEARCH article. This research was funded by the projects (1) EU-H2020 FETPROACT LESGO (Agreement No. 952068), (2) MONSTRE-2D PRIN2017 KFMJ8E of the Italian Ministry of University and Research and (3) “nanoporous GrAphene membrane made without Transfer for gas Separation–GATES” (MIS 5041612), Operational Program “Competitiveness, Entrepreneurship and Innovation” (NSRF 2014–2020) co- financed by Greece and the European Union (European Regional Development Fund).
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο