Institute for Molecular Science – TechConnect Briefs

Calculated Production Yields in Metallofullerene Series

Slanina Z., Akasaka T., Nagase S., Institute for Molecular Science, JP

The paper reports computations for all lanthanoids L on their encapsulation into the only C74 IPR (isolated pentagon rule) cage (L@C74), for Z@C82 based on encapsulation into the IPR C2v C82 cage, and also for [...]

Computed Metallofullerene Yields in the X@C74 and Z@C82 Series

Slanina Z., Akasaka T., Nagase S., Institute for Molecular Science, JP

A series of metallofullerene formations X@Cn with one common cage Cn and variable encapsulated metals X is treated. The equilibrium composition of the reaction mixture is controlled by the encapsulation equilibrium constants and the saturated [...]

Computations on Encapsulations of Lanthanides into C74

Slanina Z., Nagase S., Institute for Molecular Science, JP

While the empty C74 fullerene has still not been available, various related C74-based metallofullerenes have been known and studied vigorously like Ca@C74, Sm@C74, Sr@C74, Ba@C74, La@C74, Eu@C74, Yb@C74, Sc2@C74 or Er3@C74. This contributions will deal [...]

Computations on (Li)x@C60

Slanina Z., Nagase S., Institute for Molecular Science, JP

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 [...]

Computational Screening of Metallofullerenes for Nanoscience

Slanina Z., Nagase S., Institute for Molecular Science, JP

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 [...]

Affiliations: Institute for Molecular Science

Calculated Production Yields in Metallofullerene Series

Computed Metallofullerene Yields in the X@C74 and Z@C82 Series

Computations on Encapsulations of Lanthanides into C74

Computations on (Li)x@C60

Computational Screening of Metallofullerenes for Nanoscience

Computations on Ba@C74 and Yb@C74

Computing Encapsulation of Non-metallic Molecules: N2@C60

Computing Metallofullerenes as Agents of Nanoscience: Gibbs Energy Treatment of Ca@C72, Ca@C82, and La@C82