Endohedral Metallofullerene in Gas Phase

Abstract

Abstract,Mass-spectroscopic experiments related to the endohedral metallofullerene are reviewed. Generation techniques of gas phase clusters, FT-ICR mass spectroscopy experiments, and ion mobility experiments are overviewed. Based on those experimental results, the formation mechanism of endohedral metallofullerene is discussed with classical molecular dynamics simulation results. Finally, exotic predictions from the mass spectroscopic experiments such as new types of heterofullerene, Met-Cars, small cage endohedral metallofullerene and more are discussed.

Self-assembly of endohedral metallofullerenes: a decisive role of cooling gas and metal–carbon bonding

“…The atomistic description of the fullerene formation was therefore addressed in many computational studies, which often involved molecular dynamics (MD) simulations of the hot carbon vapor or static first principles calculations of the cages of increasing size. 3 – 5 , 8 , 10 – 12 , 15 – 30 MD simulations necessarily involve propagation of the polyatomic systems over a time scale of at least hundred picoseconds (and preferably longer) and hence are inevitably limited to classical or semi-classical computational methods, such as Brenner potentials and various flavors of tight binding approximations.…”