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 predic...

Using density functional theory with the generalized gradient approximation (GGA), we show that carbon-silicon Janus anisotropic nanostructures can be synthesized by using C(59)Si heterofullerene as a seed where the doped Si atom preferentially attaches to some well-known silicon and silicon based clusters such as Si(10), WSi(12), TiSi(16), and BaSi(20). The interaction energy of these clusters...

the structural stabilities, geometry and electronic properties of c24 and some its heterofullerenederivatives are compared at the b3lyp/6-311-efg**//b3lyp/6-31+g* level of theory. vibrationalfrequency calculations show that all the systems are true minima. the calculated binding energies ofheterofullerenes show c24 as the, most stable fullerenes by 9.03ev/atom. while decreasing bindingenergy in...

A new general molecular coding Prolog program is used in theoretical studies of the properties of fullerene isomers and derivatives to identify the topological equivalence classes of atoms and bonds in C20-C60 fullerenes. The symmetry perception algorithm is based on an exhaustive search of a minimal code. During this search all canonical labeled mapping trees are generated, allowing constructi...