Classical molecular dynamics simulations of fusion and fragmentation in fullerene-fullerene collisions

Alexey Verkhovtsev; Andrei V. Korol; Andrey V. Solovyov

doi:10.1140/epjd/e2017-80117-7

2021 Impact factor 1.611

Atomic, Molecular, Optical and Plasma Physics

Topical Issue: Dynamics of Systems at the Nanoscale

Eur. Phys. J. D (2017) 71: 212
https://doi.org/10.1140/epjd/e2017-80117-7

Regular Article

Classical molecular dynamics simulations of fusion and fragmentation in fullerene-fullerene collisions^*

Alexey Verkhovtsev¹^,2^a^,b, Andrei V. Korol¹ and Andrey V. Solovyov¹^,b

¹ MBN Research Center, Altenhöferallee 3, 60438 Frankfurt am Main, Germany
² Instituto de Física Fundamental, CSIC, Serrano 113-bis, 28006 Madrid, Spain

^a e-mail: verkhovtsev@mbnexplorer.com

Received: 19 February 2017
Received in final form: 27 May 2017
Published online: 8 August 2017

Abstract

We present the results of classical molecular dynamics simulations of collision-induced fusion and fragmentation of C₆₀ fullerenes, performed by means of the MBN Explorer software package. The simulations provide information on structural differences of the fused compound depending on kinematics of the collision process. The analysis of fragmentation dynamics at different initial conditions shows that the size distributions of produced molecular fragments are peaked for dimers, which is in agreement with a well-established mechanism of C₆₀ fragmentation via preferential C₂ emission.Atomic trajectories of the colliding particles are analyzed and different fragmentation patterns are observed and discussed. On the basis of the performed simulations, characteristic time of C₂ emission is estimated as a function of collision energy.The results are compared with experimental time-of-flight distributions of molecular fragments and with earlier theoretical studies. Considering the widely explored case study of C₆₀–C₆₀ collisions, we demonstrate broad capabilities of the MBN Explorer software, which can be utilized for studying collisions of a broad variety of nanoscale and biomolecular systems by means of classical molecular dynamics.