Evaluating the performance of ReaxFF potentials for sp<sup>2</sup> carbon systems (graphene, carbon nanotubes, fullerenes) and a new ReaxFF potential.

Evaluating the performance of ReaxFF potentials for sp² carbon systems (graphene, carbon nanotubes, fullerenes) and a new ReaxFF potential.

Fthenakis, Zacharias G; Petsalakis, Ioannis D; Tozzini, Valentina; Lathiotakis, Nektarios N.

Afiliação

Fthenakis ZG; Istituto Nanoscienze-CNR, Pisa, Italy.
Petsalakis ID; Theoretical and Physical Chemistry Institute, National Hellenic Research Foundation, Athens, Greece.
Tozzini V; Department of Surveying and Geoinformatics Engineering, University of West Attica, Athens, Greece.
Lathiotakis NN; Department of Marine Engineering, University of West Attica, Athens, Greece.

Front Chem ; 10: 951261, 2022.

Article em En | MEDLINE | ID: mdl-36105305