Atomistic Modeling of Gas Adsorption in Nanocarbons
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  copyright 2008 by the American Physical Society.