computational simulations – TechConnect Briefs

Effect of length and radius of singlewall carbon nanotube on its mechanical properties

Alzubi F.G., Cosby R., Kuwait Institute for Scientific Research, KW

A first principles atomistic calculations and analysis of Young’s modulus for short arm chair carbon nanotubes with different lengths and radii is]]are reported. The atomic forces and total energies were computed for the carbon nanotubes [...]

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

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

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 [...]