Computations on (Li)x@C60
Li@C60 and Li@C70 can be now produced by the low-energy bombardment method in bulk amounts and thus, their computations at higher levels of theory are also of interest. In the report, the computations are carried [...]
Keywords: metallofullerenes
Computational Screening of Metallofullerenes for Nanoscience
The objects of fullerene science - fullerenes, metallofullerenes & other fullerene endohedrals, and nanotubes - represent promising candidates for nanoscience and nanotechnology applications. The emerging concepts are illustrated on C74-based endohedrals, especially Ca@C74, Sr@C74, and [...]
Computations on Ba@C74 and Yb@C74
Computations of C74 and Yb@C74 are reported. C74 exhibits just one IPR (isolated-pentagon-rule) structure, however, there are several C74 non-IPR cages with a relatively low energy. C74 is represented here by six cages. The computations [...]
Computing Metallofullerenes as Agents of Nanoscience: Gibbs Energy Treatment of Ca@C72, Ca@C82, and La@C82
Various endohedral cage compounds have been suggested as possible candidate species for molecular memories. One approach is built on endohedral species with two possible location sites of the encapsulated atom while another concept of quantum [...]