A precedent of van-der-Waals interactions outmatching Coulomb explosion. (November 2016)

• Record Type: Journal Article
• Authors: Huber, S.E.; Gatchell, M.; Zettergren, H.; Mauracher, A.
• Is Part Of: Carbon. Volume 109(2016)
• Page Start: 843
• Page End: 850
• Publication Date: 2016-11
• Subjects: Carbon -- Periodicals; Carbone -- Périodiques; Koolstof; Toepassingen; Electronic journals; 546.681
• DOI: 10.1016/j.carbon.2016.08.056
• Languages: English
• ISSNs: 0008-6223

Abstract

Abstract: Fullerenes (and clusters composed of them) yield a variety of promising structural, electronic, magnetic and chemical properties, governed by their specific electronic and geometric configuration. These systems have attracted many theoretical and experimental endeavors in order to describe, explain and predict their features. The conclusive description of some specific properties has remained a challenge though, such as a sound physicochemical description of the stability of multiply charged fullerene clusters, which we explore here. We show how simple models based on classical electrostatics allow one to understand the (fragmentation) dynamics of multiply ionized fullerene aggregates without the use of elaborate and time-consuming computational quantum chemical approaches. These models successfully explain why the fullerene pentamer is the smallest dicationic cluster experimentally observed, despite its thermodynamic instability. These predictions are of importance in various fields such as cluster physics, astrochemistry, electrochemistry and solid-state chemistry. Graphical abstract: