Atomistic Modeling of Gas Adsorption in Nanocarbons

<table>NO on graphene (N atom is blue; O atom is red). Inset: <svg height="10.925" id="M103" style="vertical-align:-0.1638pt" version="1.1" viewbox="0 0 17.887501 10.925" width="17.887501" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink">
<g transform="matrix(.017,-0,0,-.017,.062,10.65)"><path d="M153 550l-26 -186q79 31 111 31q90 0 141.5 -51t51.5 -119q0 -93 -89 -166q-85 -69 -173 -71q-32 0 -61.5 11.5t-41.5 23.5q-18 17 -17 34q2 16 22 33q14 9 26 -1q61 -50 124 -50q60 0 93 43.5t33 104.5q0 69 -41.5 110t-121.5 41q-53 0 -102 -20l38 305h286l6 -8
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</svg> (a) and HOMO/LUMO (b) iso-density surfaces. Main panel: spin-polarized DOS. From [<a href="/journals/jnm/2012/152489/#B158">156</a>]; copyright 2008 by the American Physical Society.</table>

Journal of Nanomaterials

Atomistic Modeling of Gas Adsorption in Nanocarbons

Figure 16