Journal of Nanomaterials / 2012 / Article / Fig 9

Review Article

Atomistic Modeling of Gas Adsorption in Nanocarbons

Figure 9

Spin-resolved PDOS (in arbitrary units) of a single hydrogen molecule adsorbed on Ti-coated (a) and Ca-coated (b) fullerenes. For Ti, only the levels are plotted (the hydrogen states are magnified). The corresponding iso-surfaces of the charge density differences are shown in the right panel. From [26] copyright 2008 by the American Physical Society.