Chen, Haoliang; Ray, Asok K. - In: The European Physical Journal B - Condensed Matter and … 86 (2013) 6, pp. 1-11
Molecular hydrogen and oxygen adsorptions on a (6, 6) armchair silicon nanotube have been studied by optimizing the distances of the admolecules from both inside and outside the tube. Full geometry and spin optimizations have been performed without any symmetry constraints with an all...