molecular electronic structure – 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 [...]

Excited Electronic States and Production Optimizations for Promising Nano-Agents

Slanina Z., Kobayashi K., Nagase S., Academia Sinica, TW

Very high temperatures of fullerene and nanotube syntheses do allow for a significant population of excited electronic states and thus for non-negligible electronic partition functions. This unique feature can have some interesting consequences for computed [...]