Melting the fullerenes: A molecular dynamics study

Event-by-Event Analysis of Collision-Induced Cluster-Ion Fragmentation: Sequential Monomer Evaporation versus Fission Reactions

“…The latter has been inferred indirectly from the U-shaped nature of the fragmentation pattern and other properties of the statistical decay mechanism [9,13,17,18,32], and it was concluded that reactions of type (2) are due to prompt multifragmentation events. The present results shed new light on the nature of this event.…”

“…Although today several experiments have measured these "total (inclusive) fragment ion mass distributions," mostly for fullerene targets, and although the origin of this bimodal distribution is generally thought to be due to these two differing fragmentation mechanisms, knowledge on the details of multifragmentation reaction mechanisms (and its contribution to the bimodal distribution) is very scarce and mostly due to molecular simulations [17,18]. In addition, some coincidence experiments have been carried out (using either highly charged ion projectiles or charged C 60 ion projectiles) where two fragmentation products from C 60 have been identified, thereby providing more information on the fragmentation dynamics [11,[19][20][21][22][23].…”

Multi-Scale Modeling of Bulk Heterojunctions for Organic Photovoltaic Applications

“…Such calculations eventually can lead to systematic improvement of performance of solar cells. Fullerene derivatives are important electron acceptors and have been studied with different models in varying degrees of detail (Andersson et al, 2008;Arif et al, 2007;Choudhury, 2006;Girifalco, 1992;Hagen et al, 1993;Kim & Tománek, 1994;Qiao et al, 2007;Wong-Ekkabut et al, 2008). Polythiophenes have only recently been studied by computer simulations (Akaike et al, 2010;Botiz & Darling, 2009;Cheung et al, 2009a;Curco & Aleman, 2007;Do et al, 2010;Gus'kova et al, 2009;Widge et al, 2007;2008).…”

Exact Solution for a Chainlike Cluster Growth Model

“…The '2C/'3C isotope scrambling measurements [12] show that the carbon cluster grown in gas phase initiates from an atomic carbon level from where the fullerene formation begins [2,11]. Un-der the conditions of temperatures below [13] 4000 K-0.34 eV, carbon gas density under -10 3 g/cm3 and no carrier or buffer gas present [14],chainlike structures were measured [15 -18] up to a number of elements, nine, and an average cluster size [19 -22] around three.…”

“…The clusterization process is one of the most complex and fundamental problems of disordered systems, and as such it continuously attracts interest in a large spectrum of fields such as statistical physics, nucleus and atoms [1], molecular physics [2], astrophysics [3], solid state physics [4] including metallic systems [5], insulators [6], and amorphous systems [7]. The thermodynamic behavior of a disordered system is determined by the fact that its constituent elements are isolated from one another or they form groups of neighbors, called clusters.…”