Osawa E. – TechConnect Briefs

Computing Enthalpy-Entropy Interplay for Isomeric Fullerenes: C94 IPR Set

Zhao X., Slanina Z., Goto H., Osawa E., Toyohashi University of Technology, JP

The complete set of 134 isolated-pentagon-rule (IPR) isomers of C94 has been studied by the SAM1, PM3, AM1, and MNDO quantum-chemical methods, MM3 force field method, ab initio HF/4-31G SCF calculation and density functional theory [...]

Computing Isomeric Higher and Smaller Fullerenes: Materials Controlled by a Profound Enthalpy/Entropy Interplay

Zhao X., Slanina Z., Osawa E., Toyohashi University of Technology, JP

Early results from the eighties for small carbon clusters like C4 or C6 have suggested that the combined quantum-chemical and statistical-mechanical computations could show some interesting temperature effects also for isomeric fullerenes. This feature was [...]